Crystal structure of 2c-methyl-d-erythritol 2,4-cyclodiphosphate synthase

ABSTRACT

This invention discloses the crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase and crystal structures of said synthase with 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine monophosphate, cytidine diphosphate, cytidine and a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate; with or without zinc. Further, computer-aided methods of identifying inhibitors of said synthase and inhibitors are provided.

FIELD OF THE INVENTION

[0001] The present invention relates to isoprenoid biosynthesis and notably to 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthases involved in that pathway and inhibitors of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthases, that may be used as antibiotics against pathogenic eubacteria and the protozoon Plasmodium falciparum. More specifically, the present invention relates to the crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase of E. coli in complex with substrate, substrate analogs and products and to methods of designing and identifying inhibitors of this enzyme. Moreover, the present invention relates to novel inhibitors detectable by said methods as well as compositions and processes for inhibiting the synthesis of isoprenoids and for controlling the growth of organisms based on said inhibitors. The

BACKGROUND OF THE INVENTION

[0002] By the classical research of Bloch, Cornforth, Lynen and co-workers, isopentenyl pyrophosphate (IPP) and dimethylallyl pyrophosphate (DMAPP) have become established as key intermediates in the biosynthesis of isoprenoids via mevalonate. Bacterial, plants and the protozoon Plasmodium falciparum synthesize isoprenoids by an alternative pathway via 1-deoxy-D-xylulose 5-phosphate. This non-mevalonate pathway has so far only been partially explored (FIG. 1). For a better understanding of these aspects of the invention, the pathway shall be briefly explained. It can be conceptualized to consist of three segments:

[0003] In a first pathway segment shown in FIG. 1 pyruvate (1) is condensed with glyceraldehyde 3-phosphate (2) to 1-deoxy-D-xylulose 5-phosphate (DXP) (3). Subsequently, DXP is converted into 2C-methyl-D-erythritol 4-phosphate (MEP) (4) by a two-step reaction comprising a rearrangement and a reduction. This established the 5-carbon isoprenoid skeleton.

[0004] In the subsequent segment of the non-mevalonate pathway (FIG. 1), MEP (4) is first condensed with CTP to 4-diphosphocytidyl-2C-methyl-D-erythritol (CDP-ME) (5) by 4-diphosphocytidyl-2C-methyl-D-erythritol synthase (PCT/EP00/07548). CDP-ME (5) is subsequently ATP-dependent phosphorylated by 4-diphosphocytidyl-2C-methyl-D-erythritol kinase yielding 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate (CDP-MEP) (6). The intermediate is subsequently converted into 2C-methyl-D-erythritol 2,4-cyclodiphosphate (cMEPP) (7) by 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase. These three enzymatic steps form a biosynthetic unit which activates the isoprenoid C₅-skeleton for the third pathway segment (Rohdich et al., 1999; Lüttgen et al., 2000; Herz et al., 2000).

[0005] For numerous pathogenic eubacteria as well as for the malaria parasite P. falciparum, the enzymes involved in the non-mevalonate pathway are essential. The intermediates of the non-mevalonate pathway can not be assimilated from the environment by pathogenic eubacteria and P. falciparum. The enzymes of the alternative isoprenoid pathway do not occur in mammalia which synthesize their isoprenoids and terpenoids exclusively via the mevalonate pathway. Moreover, the idiosyncratic nature of the reactions in this pathway reduces the risk of cross-inhibitions with other, notably mammalian enzymes. Therefore, the enzymes of the alternative pathway seemed to be specially suited as targets for novel agents against pathogenic bacteria and protozoa. Among the enzymes of the non-mevalonate pathway, 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase seems to be especially suited for the development of new inhibitors, because its reaction mechanism and reaction product are unique in animal and plant kingdoms and numerous possibilities for the design of transition state and intermediate analogues are opened. To aid in finding inhibitors of the non-mevalonate pathway, a crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase is highly desired.

[0006] Therefore, it is an object of this invention to provide crystals comprising 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase suitable for three-dimensional structure elucidation by crystallographic means and methods for obtaining such crystals.

[0007] Further, it is an object of this invention to provide methods for identifying inhibitors of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase based on the 3D structure of said synthase.

[0008] It is another object of this invention to provide compounds which are inhibitors of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase.

SUMMARY OF THE INVENTION

[0009] These Objects are Achieved by:

[0010] A crystal which comprises the protein 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase with or without zinc. The crystal preferably has the cubic space group I 2(1)3 and a unit cell with a=144.5±2 Å. This crystal preferably diffracts x-rays effectively for the determination of the atomic coordinates of the protein to a resolution better than 5 Å, more preferably better than 3.5 Å. The crystal may comprise an organic compound selected from the group of 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine, cytidine monophosphate, cytidine diphosphate, 2C-methyl-D-erythritol 2,4-cyclodiphosphate or a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate.

[0011] A method of growing a crystal comprising the protein 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase and zinc by vapor diffusion uses a reservoir solution containing 0.1 M HEPES pH 7.5 and 2 M ammonium formate.

[0012] Use of a crystal as described above for the determination of the three-dimensional structure of the protein 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase or the three-dimensional structure of said synthase in complex with a compound selected from the group of 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine, cytidine monophosphate, cytidine diphosphate, 2C-methyl-D-erythritol 2,4-cyclodiphosphate or a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate; with or without zinc.

[0013] A data storage device having stored thereon atomic coordinates of the three-dimensional structure of the protein 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase or of the three-dimensional structure of said protein in complex with a compound selected from the group of 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine, cytidine monophosphate, cytidine diphosphate, 2C-methyl-D-erythritol 2,4-cyclodiphosphate or a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate; with or without zinc.

[0014] A method of using 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase and atomic coordinates of the three-dimensional structure of said synthase or of a complex of said synthase with a compound selected from the following group: 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine, cytidine monophosphate, cytidine diphosphate, 2C-methyl-D-erythritol 2,4-cyclodiphosphate or a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate, with or without zinc, derived from a crystal structure determination in an inhibitor-screening assay, comprising:

[0015] (a) selecting a potential inhibitor by performing rational drug design using said atomic coordinates in conjunction with computer modelling;

[0016] (b) contacting the potential inhibitor with said synthase with or without zinc; and

[0017] (c) detecting binding of the potential inhibitor to said synthase or detecting inhibition of enzymatic activity of said synthase by the potential inhibitor.

[0018] Binding may be detected by soaking the crystal with the potential inhibitor or by growing the crystal in the presence of the potential inhibitor and determining the three-dimensional structure of the complex comprising the synthase and the potential inhibitor with or without zinc.

[0019] A method of identifying a potential inhibitor of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase by determining binding interactions between the potential inhibitor and a set of binding interaction sites in a binding cavity of said synthase complexed with a compound selected from the group consisting of 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine, cytidine monophosphate, cytidine diphosphate, 2C-methyl-D-erythritol 2,4-cyclodiphosphate or a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate, with or without zinc, comprising

[0020] (a) generating the binding cavity on a computer screen,

[0021] (b) generating potential inhibitors with their spatial structure on the computer screen, and

[0022] (c) selecting potential inhibitors that can bind to at least 3 amino acid residues without steric interference.

[0023] A computer-assisted method for identifying potential inhibitors of the protein 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase using a programmed computer comprising a processor, a data storage system, a data input device, and a data output device, comprising the following steps:

[0024] (a) inputting into the programmed computer through said input device data comprising: atomic coordinates of a subset of the atoms of a complex of said protein with a compound selected from the following group: 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine, cytidine monophosphate, cytidine diphosphate, 2C-methyl-D-erythritol 2,4-cyclodiphosphate or a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate, with or without zinc, thereby generating a criteria data set;

[0025] (b) comparing, using said processor, the criteria data set to a computer data base of low-molecular weight organic chemical structures stored in the data storage system; and

[0026] (c) selecting from said data base, using computer methods, a chemical structure having a portion that is structurally complementary to the criteria data set pertaining to the protein and/or structurally similar to the criteria data set pertaining to a compound of said group and being free of steric interference with the protein.

[0027] A computer-assisted method for identifying potential inhibitors of the protein 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase using a programmed computer comprising a processor, a data storage system, a data input device, and a data output device, comprising the following steps:

[0028] (a) inputting into the programmed computer through said input device data comprising: atomic coordinates of a subset of the atoms of a complex of said protein with a compound selected from the following group: 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine, cytidine monophosphate, cytidine diphosphate, 2C-methyl-D-erythritol 2,4-cyclodiphosphate or a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate with or without zinc, thereby generating a criteria data set; and

[0029] (b) constructing, using computer methods, a model of a chemical structure having a portion that is structurally complementary to the criteria data set pertaining to the protein and/or structurally similar to the criteria data set pertaining to a compound of said group and being free of steric interference with the protein.

[0030] A method of identifying a candidate inhibitor capable of binding to and inhibiting the enzymatic activity of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, said method comprising the following steps:

[0031] (a) introducing into a computer information derived from atomic coordinates defining a conformation of the active site of said synthase or a complex of said synthase with a compound selected from the following group: 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine, cytidine monophosphate, cytidine diphosphate, 2C-methyl-D-erythritol or a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate; with or without zinc, based on three-dimensional structure determination, whereby said program utilizes or displays on the computer screen the structures of said conformation;

[0032] (b) generating a three-dimensional representation of at least one of the three pockets of the active site of said synthase and/or a compound of said group by said computer program on a computer screen;

[0033] (c) superimposing a model of a candidate inhibitor on the representation of at least one pocket of the active site and/or a compound of said group;

[0034] (d) assessing the possibility of bonding and the absence of steric interference of the candidate inhibitor with the active site of the protein;

[0035] (e) incorporating said candidate compound in an activity assay of said synthase; and

[0036] (f) determining whether said candidate compound inhibits enzymatic activity of said synthase.

[0037] In the above methods, the atomic coordinates are preferably determined to a resolution of at least 4 Å, more preferably better than 3 Å, and potential inhibitors are selected that can bind to at least 5 binding sites of the synthase.

[0038] Finally, a compound is provided having a chemical structure obtained or obtainable by the above methods, said compound being an inhibitor of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase.

[0039] It has been surprisingly found that protein crystals of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from E. coli can be obtained using the procedures disclosed herein. These crystals are of high quality and are suitable for crystallographic structure determination. According to methods known in the art, the three-dimensional structure of said synthase has been determined (see examples) from a crystal containing zinc and designated “nat2”.

[0040] It has been surprisingly found that 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase tightly binds one zinc ion per monomer of the synthase. This fact provides invaluable information for the understanding of the reaction mechanism of the synthase which in turn is helpful for the rational design of potential inhibitors. Moreover, said synthase forms trimers and the regions on the surface of the monomers involved in interaction with other monomers have been identified.

[0041] Furthermore, the 3D structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase has been determined from crystals soaked with

[0042] (a) cytidine diphosphate (CDP) and magnesium ions giving a crystal named “mgcdp2”;

[0043] (b) 4-diphosphocytidyl-2C-methyl-D-erythritol giving a crystal named “msubop”;

[0044] (c) 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate and EDTA giving a crystal named “subs”;

[0045] (d) 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate in the presence of zinc, which is converted by the synthase to cytidine monophosphate (CMP) and 2C-methyl-D-erythritol 2,4-cyclodiphosphate. This crystal is named “sub2”.

[0046] (e) cytidine giving a crystal named “cyt”.

[0047] In all these cases, the indicated compounds were identified in electron densities of the respective structures.

[0048] Surprisingly, the substrate 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate has been found to bind well-ordered to the synthase without conversion to the products under conditions where bivalent metal ions are complexed by EDTA (crystal subs), thereby identifying the active site of the enzyme. Moreover, the substrate analogs, fragments and products CMP, CDP, cytidine and 4-diphosphocytidyl-2C-methyl-D-erythritol were found to bind to the crystallised synthase, allowing a detailed mapping of active site regions and residues which are responsible for binding certain substrate of product moieties. Specific functions could be assigned to specific active site amino acid residues. Even more surprisingly, it has been found that the substrate is coordinated by amino acid residues from two monomers of the trimeric synthase. Magnesium ions are known to be required for the catalytic activity of said synthase. Herein, the location of a magnesium ion has been identified in the complex of the synthase and CDP.

[0049] On the basis of the crystal structure data and the alignment of putative 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthases from various organisms (FIG. 3), site-directed mutants of the E. coli synthase were prepared and the essential function of certain amino acids could be confirmed. This further highlights the usefulness of knowing the three-dimensional structure of a protein for understanding and manipulating the function of a protein in a rational way.

[0050] Taken together, the three-dimensional structure information disclosed herein has allowed to design methods for identifying potential inhibitors of the synthase employing computer methods of rational drug design and computer modeling. Preferably, structural information of active site residues and/or of bound substrate and/or substrate fragments and products are used for the rational design/computer modelling of potential inhibitors. Potential inhibitors may then be synthesized and their inhibitory potential be tested experimentally. This approach allows the direct design or identification of an inhibitor or reduces the number of compounds which have to be synthesized and to be tested for their inhibitory potential experimentally, since only structures found to be promising in silico are further pursued experimentally. Inhibitors obtained by the methods of this invention may be used as antibiotics against bacteria or protozoa, notably the malaria parasite P. falciparum or as herbicides.

[0051] Once a suitable inhibitor of the synthase has been found, inhibitor-resistant mutants of the synthase may be designed using the 3D structures disclosed herein.

[0052] The accuracy of the coordinates of a protein crystal structure depends on the resolution of the diffraction data used in refinement. The resolution should be such that amino acid side chains in well-ordered regions of the protein can be seen in the electron density maps. The resolution should be at least 5 Å, preferably better than 4 Å, and most preferably at least 3.0 Å. The coordinates provided herein contain experimental error and are limited by the resolution of the diffraction data. Crystallisation conditions may be further improved according to known approaches in protein crystallisation, diffraction data to better resolution may be measured and more accurate coordinates may be obtained. This may e.g. be achieved by using synchrotron radiation, optionally in combination with cryo-crystallography. It has been found that the crystals used herein can easily be frozen by liquid nitrogen. Using the atomic coordinates disclosed herein as starting structure, such an improved structure may be easily obtained. This will change the numerical values of the coordinates in table 2 to some extent but the fold of 2C-methyl-D-erythritol 2,4-cydodiphosphate synthase will remain the same. All 3D structures of the synthase with atomic coordinates the numerical values of which differ only within experimental or computational error, due to a different choice of the coordinate system, due to different experimental conditions or due to a different quality of experimental data are also comprised by the present invention. The same applies to 3D structures derived from different crystal forms or to 3D structures determined by experimental approaches different from crystallography such as NMR or electron microscopy.

[0053] Upon binding of a molecule to said synthase, the structure of the synthase may undergo changes. Often, such changes are limited to amino acid side chain conformations but whole groups of amino acids including their peptide back bone may move as well, particularly amino acids in a flexible loop. Such altered conformations are also comprised by this invention as long as the overall fold of the protein remains the same. The six structures disclosed herein provide a framework of conformational states assumable by the synthase in the absence and presence of substrate, substrate analogs and products. When performing rational drug design or computer modelling, at least the conformation of amino acid side chains will also be varied in the process of finding a potential inhibitor. Preferred and less-preferred side chain conformations (torsion angles) are known in the art.

[0054] Herein, the E. coli protein has been used to determine the structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase. This invention relates also to said synthases from other organisms. Although orthologous proteins from various organisms may differ considerably in the primary structure (compare sequence alignment of FIG. 3), the fold and active site architecture typically remain essentially the same; Active site residues necessary for the function of a protein are conserved. As a consequence, inhibitors found according to the methods of this invention using the 3D structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from E. coli will also be inhibitors of orthologous synthases from organisms other than E. coli. This invention therefore comprises proteins with root mean square deviations from the E. coli synthase structure over protein backbone atoms or better over all non-hydrogen atoms of not more than 3 Å, preferably not more than 2 Å and most preferably not more than 1 Å. The 3D structures of such related proteins may easily be obtained by homology modeling using the 3D structures of this invention. Practically, other proteins comprised by this invention may be those whose crystal structures can be solved by molecular replacement using the coordinates of the E. coli synthase of this invention.

[0055] The crystals used herein belong to the cubic space group I2(1)3 with unit cell parameter a≈144.5 Å. However, other crystal forms may also be used to determine the 3D structure of the synthase if they are of sufficient quality for diffraction experiments. A structure from another crystal form may preferably be solved using molecular replacement with the atomic coordinates disclosed herein as a starting model. The structure of the synthase as determined from another crystal form may differ to some extent from the structures disclosed herein. Such differences will however be limited essentially to surface amino acid residues involved in crystal packing. The crystals of space group I2(1)3 used herein feature the important advantage that the active site of the synthase is easily accessible to substrate and analogs thereof or inhibitors, which allows soaking experiments and the determination of the synthase in complex with low molecular weigth organic compounds. The synthase used for crystallisation optionally contains zinc in order to be in an active form. Extra zinc may be added during crystallisation.

[0056] Crystallisation may be done by any method known in the art like batch methods or vapour diffusion methods. Hanging- or sitting-drop vapour diffusion methods are preferred. The 3D structure of the synthase in complex with an inhibitor may be solved by preparing a crystal containing the synthase in complex with the inhibitor. This may be achieved by co-crystallizing the synthase with the inhibitor or by soaking a crystal of the synthase not containing an inhibitor in mother liquor containing an excess of the inhibitor of interest for a suitable time. Prior to collection of diffraction data, crystals may be frozen according to known methods of cryo-crystallography, preferably after treatment of the crystal with a suitable cryo protectant.

[0057] After the structure of the synthase has been solved and refined, the atomic coordinates may be stored on a computer-readable-data storage device for further use.

SHORT DESCRIPTION OF THE FIGURES, TABLES, ENCLOSED CD-ROM and ANNEXES

[0058]FIG. 1:

[0059] Biosynthesis of both isoprenoid precursors isopentenyl pyrophosphate and dimethylallyl pyrophosphate via the alternative pathway.

[0060]FIG. 2:

[0061] Enzyme activities of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase of E. coli.

[0062]FIG. 3:

[0063] Alignment of amino acid sequences of putative 2C-Methyl-D-erythritol-2,4-cyclodiphosphate synthases from various organisms. A, Streptomyces sp.; B, Mycobacterium tuberculosis; C, Haemophilus influenzae; D, . coli; E, Vibrio cholerae; F, Pseudomonas aeruginosa; G, B. subtilis; H, Neisseria meningitidis; I, Xylella fastidiosa; J, Synechocystis sp.; K, Buchnera sp.; L, Aquifex aeolicus; M, A. thaliana; N, Thermotoga maritima; O, Deinococcus radiodurans; P, P. falciparum; Q, Chiamydia muridarum.

[0064]FIG. 4: Overall fold of the monomer

[0065] (A) Stereo ribbon representation of the structure of the 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase monomer. The four-stranded β-sheet is shown in yellow, the smaller two-stranded β-sheet in orange, α-helices are depicted in red. The bound zinc ion is shown as a pink ball including the coordinating side chains of Asp8, His10 and His42. (B) Cα-trace of the 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase monomer. Every tenth amino acid is shown as a black ball.

[0066]FIG. 5: Overall fold of the trimer

[0067] (A) Stereo side view of the 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase trimer perpendicular to the trimer axis. The view goes onto the CDP binding site. The monomers are shown in blue, green and ochre. CDP is depicted as a stick model in red. (B) View along the threefold axis. The N- and C-termini point away from the viewer.

[0068]FIG. 6: Active site structure

[0069] The substrate binding site/active site is composed of two subunits (in ochre and green). CDP is shown as a ball and stick model in dark green. A magnesium ion depicted as a gray ball is liganded by Glu 135 and bridges the α- and β-phosphate of CDP. The phosphate of CDP is bound to a zinc ion (pink ball) coordinated by Asp8, His 10 and His42. Two sequence motifs are involve in substrate binding: the KATTTE-motif (residues 130 to 135) at the C-terminal half of β-strand S5 that contributes Ala131, Thr133 and Glu135 to substrate binding and the DIG-motif (residues 56 to 58) at the N-terminus of α-helix H2 where Asp56 and Gly58 contact the ribose. The presumable binding site for the 2C-methyl-D-erythritol 2-phosphate moiety is formed by Ile57, Leu76, Ser35 adjacent main chain atoms and completed by the loop from Pro62 to Ala71 including Asp63 (shown in red).

[0070]FIG. 7: Electrostatic and surface properties of the active site. The colour scale goes from blue (negative potential) via green to red (positive potential).

[0071] (A) The active site/substrate binding site consists of three subsites designated I, II and III. The central subsite I accommodates the ribosyl 5′-diphosphate of CDP: (B) The potential subsite for the 2C-methyl-D-erythritol 2-phosphate-moiety is flanked by the highly conserved Ile57 and Ser35. (C) The subsite for the cytidyl-moiety is formed by Lys104, Leu106, Ala131 and Thr133.

[0072]FIG. 8

[0073] Schematic two-dimensional representation of product binding from the model of complex structure sub2. Interactions of protein residues with CMP and 2C-methyl-D-erythritol 2,4-cyclodiphosphate are depicted as dotted lines along with the nomenclature of product atoms as used in the coordinate file of structure sub2. Distances are given in Å.

[0074]FIG. 9:

[0075] DNA and deduced amino acid sequences of the ispF gene of Escherichia coli. The positions and directions of oligonucleotides used in PCR reactions for the construction of expression vectors for the expression of the site directed 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase mutant proteins D8S, H10S and H42S are indicated by arrows.

[0076] Table 1 shows statistics of data collection and refinement of the six structures disclosed herein.

[0077] Table 2 gives coordinates of atoms within 10 Å of the bound ligands of structure sub2.

[0078] Annexes 1 to 6 are printouts of coordinate files of structures cyt, mgcdp2, nat2, sub2, subop and subs, respectively.

[0079] Structure sub2 was deposited with the protein data bank (PDB) and can be accessed via www.rcsb.org/pdb using entry number 1JY8.

DETAILED DESCRIPTION OF THE INVENTION

[0080] 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase specified by the ispF gene from E. coli catalyzes the cyclization of 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate 6 to 2C-methyl-D-erythritol 2, 4-cyclodiphosphate 7 (FIG. 2). With lower rate, 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase also converts 4-diphosphocytidyl-2C-methyl-D-erythritol 5 into 2C-methyl-D-erythritol 3,4-cyclomonophosphate 10 (Herz et al. 2000). Monomeric 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from E. coli has a molecular weight of 17 kDa (corresponding to 159 amino acids) (Herz et al. 2000). Magnesium ions are necessary for the catalytic activity. The K_(M) and v_(max) values of the E. coli enzyme are 37 μM and 76 μmol mg⁻¹ min⁻¹, respectively, with 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate as substrate.

3D Structure Solution

[0081] 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase was crystallized in the cubic space group I2(1)3 with a=144.2 Å (in structure nat2). The solvent content is about 84%. A native data set was collected on a rotating anode generator equipped with an MARresearch Image Plate detector up to a resolution of 2.85 Å. Details and statistics of data collection are given in Table 1. For structure solution, a native crystal was incubated with 2 mM mercury(II) acetate in mother liquor for one hour yielding an isomorphous derivative crystal With a single heavy atom site in the asymmetric unit. Heavy atom parameters were refined and phases calculated with the program MLPHARE (Collaborative Computational Project No. 4, 1994). The phasing power was 1.0 (25 to 3.6 Å) with a figure of merit of 0.27 in a resolution range from 20 to 3.6 Å. Phases were improved by solvent flattening using the program DM (Collaborative Computational Project No. 4, 1994). An atomic model was built with the program MAIN (Turk, 1992) and refined with the program X-PLOR (Brünger et al., 1998). The model comprises residues Met1 to Ile155. The electron density is continuous throughout the model with the exception of a short break between Phe61 and Pro62 in a loop structure comprising Phe61 to Lys69. The model of structure nat2 has been refined to an R-value of 22.6% and a free R value of 23.7% calculated with 5% of the reflections in the resolution range 20.0 to 2.85 Å (Table 1).

[0082] The following substrate, substrate analoge and product complexes were determined in order to determine binding of these molecules to the synthase:

[0083] subop: a crystal soaked with 10 mM 4-diphosphocytidyl-2C-methyl-D-erythritol. The zinc atom the water or hydroxyl-group at the zinc is replaced by an oxygen of the beta-phosphate of the diphosphocytidyl-moiety.

[0084] subs: a crystal soaked with 10 mM 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate and 10 mM EDTA, that contains no zinc.

[0085] sub2: a crystal soaked with 10 mM 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, that containes zinc and the products CMP and 2C-methyl-D-erythritol 2,4-cyclodiphosphate.

[0086] mgcdp2: a crystal soaked with 2 mM CDP and 5 mM MgCl2

[0087] cyt: a crystal soaked with 10 mM cytidine

[0088] Statistics on data collection and refinement for these crystals/structures of the invention are given in Table 1. These structures were determined using the nat2 structure as starting model. Initially a rigid body refinement was carried out followed by positional refinement. Then the substrate, substrate analoge or product molecules were build into the electron density of difference electron density maps, again followed by refinement of atom positions and B-factors.

Overall Description of the 3D Structure

[0089] 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase forms bell-shaped homotrimers with overall dimensions of about 40 Å in height and between 40 and 60 Å in diameter. These molecular trimers are generated by the crystallographic threefold axis from monomers of 17 kDa that represent the asymmetric unit of the crystal. The overall appearance of the trimer is compact but the molecule shows pronounced loop structures surrounding a zinc binding site at the wider end of the trimer opposite to the location of the N- and C-termini. The latter are in direct neighbourhood within each monomer. Analysis of the secondary structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase with the program STRIDE (Frishman & Argos, 1995) shows a content of regular secondary structure of 26.5% β-strand and 28.4% α-helix. The secondary structural elements are depicted in FIG. 4 along with the used nomenclature. In the Ramachandran plot, 72.2% of the residues were found in the most favourable, 19.0% in the favourable and 4.8% in the generously allowed region as indicated by the program PROCHECK (Laskowski et al., 1993). The general correctness of the model was further attested by the ‘omit’ density which appeared for the zinc ion and the substrate-like CDP molecule.

Detailed Description of the Monomer

[0090] Each monomer consists of a large four-stranded β-sheet comprised of β-strands S1 and S4 to S6, a small two-stranded β-sheet formed by S2 and S3 and four α-helices H1 to H4 (FIG. 4). The four-stranded β-sheet with the topology 1-4-2-3 and strand directions up-down-up-up is located towards the trimer contacts with strands that run parallel to the trimer axis. α-helices H1 and H4 pack onto this β-sheet which in turn serve as support for α-helix H3. The small β-sheet which is inserted between β-strand S1 and α-helix H1 is oriented towards the solvent and packs on one end of the large β-sheet and between α-helices H1 and H4. α-helix H2 constitutes a single α-helical turn within a loop structure connecting α-helices H1 and H3. The coil region between α-helices H2 and H3 caps a pronounces cavity above the zinc binding site and displays considerable flexibility a shown by the relatively weak electron density and elevated temperature factors.

[0091] 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase shares a structural module comprising the four-stranded β-sheet and two α-helices in the same topology with a number of proteins including the YjgF gene product (Volz, 1999)(PDB entry: 1QU9) (rmsd 3.1 Å for 82 Cα-positions), phosphoribosyl-aminoimidazole synthetase (Li et al., 1999)(1CLI) (rmsd 3.1 Å for 94 Cα-positions) or chorismate mutase (Chook et al., 1993)(2CHS) (rmsd 4.0Å for 73 Cα-positions). YjgF shows an extension of 25 amino acids at the N-terminus compared to 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase that form two additional β-strands, whereas chorismate mutase has a C-terminal extension that creates only one additional β-strand. Interestingly, 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, YjgF and chorismate mutase form trimers where the monomer orientation displays a significant tilt due to packing of the additional b-strands.

[0092] In addition, glutamine phosphoribosylpyrophosphate amidotransferase (Muchmore et al., 1998)(1ECF), 5-carboxymethyl-2-hydroxymuconate isomerase (Subramanya et al., 1996)(1OTG) or zinc-dependent cytidine deaminase (Xiang et al., 1995)(1CTT) show also a four-stranded β-sheet with two α-helices packed on one side, however with different topologies within the β-sheet, or a three-stranded β-sheet as in the case of the ribosomal protein L22 (Unge et a., 1998)(1BXE).

Detailed Description of the Trimer

[0093] 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase forms trimers that are generated by an exact crystallographic three-fold axis from the monomers (FIG. 5). The main trimer contacts are formed between the backside of the central four-stranded β-sheets, especially the terminal β-strands S1 and S5. They pack edge on against those of the neighbouring molecules in an almost perpendicular fashion so that no continuous β-barrel is formed from the β-sheets. The edge of β-strand S5 is exposed to the solvent where its C-terminal half contributes to binding of the CDP-moiety of the substrate. The contact between the β-sheets involves hydrophobic interactions (Ile3, Phe7, Val9, Ile99, Phe139, Ile146, Val151, Leu153) but also three internal salt bridges formed between Glu149 and His5 are present in the centre of each β-sheet. These contacts are closer at the C- and N-termini of the trimer whereas the contacts on the opposite side are mainly mediated by the loop that connects β-strands S5 and S6.

The Zinc Binding Site

[0094] During structure analysis of the nat2 structure, it became apparent that a metal ion was coordinated in a distorted tetrahedral geometry by Asp8, His10 and His42 which represent highly conserved residues within the protein family (FIG. 3). Asp8 appears as a bidentate ligand, His10 binds via N_(ε) and His42 via N_(δ). The fourth ligand, presumably a water molecule (or hydroxyl ion) in the absence of substrate, can be replaced by chloride as observed in crystals grown from NaCl at pH 9.0 or by the β-phosphate of the substrates CDP-moiety. This ion was identified as tightly bound zinc by atomic absorption spectroscopy as described in the example section. About 0.9 mol zinc were found per mol of synthase monomer. The importance of this zinc ion and of its ligands for the catalytic activity of the synthase was demonstrated by the site-directed mutants Asp8Ser, His10Ser and His42Ser which were all enzymatically inactive. It should be noted that no extra zinc was added in any step from bacterial growth, to protein purification to crystallization for the preparation of the native nat2 crystal.

Identification of the Active Site—Complex with Mg-CDP (Structure mgcdp2)

[0095] The active site was first identified in the structure of the complex between the synthase and cytidine diphosphate (CDP) both in the presence and the absence of magnesium ions (FIG. 6). CDP is a substructure of the substrate 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate. In the crystal form used herein, there are no crystal contacts to symmetry related trimers. This renders this crystal forms particularly suitable for soaking in or cocrystallizing the synthase with potential inhibitors, substrates or substrate analogs without disturbing crystal packing. In this respect, the high solvent content is advantageous as well.

[0096] The binding site for the elongated substrate molecule extends over two adjacent monomers. A pronounced and richly structured cavity that accommodates the substrate is formed opposite to the location of the N- and C-termini of the synthase. It involved the α-helices H1, H2 and adjacent residues, the N-terminus of H3 and parts of the loop connecting H2 and H3 of one molecule and the C-termini of strands S4 and S5 and the loop connecting S4 and α-helix H4 of another molecule. The active site itself is located in the vicinity of the zinc-ion where the β-phosphate of CDP is bound. This phosphate has replaced the water (or hydroxide) as the fouth ligand to the zinc ion, which renders it more nucleophilic. It follows that in the reaction of the synthase with its natural substrate, it will be the phosphate corresponding to the β-phosphate group of CDP that will be attacked by the terminal phosphate group of the substrate as a nucleophile to form the cyclic diphosphate. Therefore, residues in proximity are expected to directly contribute to the enzymatic reaction. Residues near the zinc-ion include the highly conserved residues Ser35, Asp46 and Ile57. The active site is capped by a rather flexible segment comprising residues Pro62 to Ala71 including Asp63 which points towards the β-phosphate of CDP and to Ser35, suggesting a role in catalysis although it is not strictly conserved. Consequently, this flexible segment is better ordered in the complex than in the apo structure. From the position of the β-phosphate of CDP it can be predicted that the 2-methyl-D-erythritol 2-phosphate-moiety of the substrate will be bound in the vicinity of Ser35 and Ile57 and will be in contact to the above mentioned flexible loop.

The KATTTE-Motif

[0097] The β-phosphate of CDP is anchored to the zinc-ion and completes its co-ordination sphere. The α-phosphate is bound by Thr133# (#denotes from another subunit, generated by threefold symmetry) of the KATTTE sequence motif (residues 130 to 135) located at the C-terminal end of β-strand S6. Lys130# forms an internal salt-bridge to Asp95# of the neighbouring β-strand S5 but has no contact to the substrate. The side-chain of Ala131# points onto the side-face of the cytidyl-moiety and thereby helps to position the substrate. The side chain of Thr133# contacts the α-phosphate of the CDP molecule whereas Thr134# is buried in the interior of the protein. In addition, Thr133# supports the cytidyl-moiety, which is further bound by contacts to the side-chains of Lys104# and Leu106#, the latter being badly defined by electron density. N3 forms an H-bond to the peptide amide between Lys104# and Met105#. Glu135# functions as the protein ligand to the magnesium ion that bridges the α- and β-phosphates of CDP.

The DIG-Motif

[0098] The 2′- and 3′-hydroxyl groups of the CDP-ribose are bound to the carbonyl oxygen of Ala131# and by polar contacts to the carboxylate group Asp56 and van der Waals contacts to Gly58. Residue Ile57 forms one side of the cavity surrounding the zinc-ion where the 2C-methyl-D-erythritol 2-phosphate-moiety of substrate will presumably be located. Together these residues form the conserved DIG-motif (residues 56 to 58). The mutant Asp56Ser shows a decreased activity of 35% as compared to the native enzyme which indicates the importance of that contact to the CD β-ribose for binding but also that Asp56 is not directly involved in the enzymatic mechanism.

[0099] The cytidyl-moiety binds to a pocket formed by the C-terminal ends of the β-strands S4 and S5 and the loop structure that connects β-strand S4 and α-helix H4.

Properties of the Active Site/Substrate Binding Site

[0100] Based on the mgcdp2 structure, the active site/substrate binding site can be subdivided into three distinct pockets (FIG. 7): a central pocket that surrounds the ribosyl 5′-diphosphate of CDP (pocket I), a pocket where the 2C-methyl-D-erythritol 2-phosphate-moiety of substrate will bind presumalby (pocket II), and a pocket for the cytidyl-moiety (pocket III). Pocket II is capped by a relatively flexible loop (Pro62 to Ala71) which suggests an induced fit mechanism for the binding of that substrate part. This pocket shows both hydrophobic (Ile57, Leu76) and hydrophilic (Ser35, Ser73 and Asp63) side chains in addition to polar backbone atoms of the contributing amino-acid chain. In contrast, the central and cytidyl-pocket appear rather static and show only minor changes in side chain orientation upon CDP binding for Glu136 and Leu106. The central pocket (I) is deep with the highly conserved Asp46 at its base which is surrounded by Asp56, Gly58 and Ile57. The front entrance to the central cavity is framed by Lys104, The133, Glu135 and Asp63. The cytidyl-moiety is bound to pocket III formed by Ala131, Thr133, Lys104 and Leu106. It is not stacked between side chains but packs only with one face against Ala131.

[0101] Further, important information is drawn from the other complex structures. The complexes allow the description of interaction sites in pocket II which binds 2C-methyl-D-erythritol 2,4-cyclodiphosphate coordinated to zinc and in pocket III where the cytidyl-moiety is anchored. The central pocket I adjacent to the ribose and the diphosphate moiety of CDP is filled by three water molecules (number 506, 507 and 511 in structure sub2).

[0102] Based on the interactions observed in the product complex sub2 a pharmacophore can be described that mimics parts of the substrate and/or product. In detail, the following interaction sites of a potential inhibitor for substrate-like inhibitor molecules can be deduced. These interaction sites may interact with interaction sites of the active site of the synthase. Some of the interactions involved are schematically depicted in FIG. 8.

[0103] Cytosine (Provides Four Interaction Sites):

[0104] carbonyl oxygen at positions 2,

[0105] nitrogen N3,

[0106] the amino group in position 4 and

[0107] the carbon C5.

[0108] These interaction sites interact in a precise H-bonded network and van der Waals contacts with Leu106, Met105, Pro103, Ala100 and Thr133.

[0109] Ribose (Two Interaction Sites):

[0110] C2 and C3 hydroxyl groups bind to the carboxylate group of Asp56, the C3 hydroxyl group forms a van der Waals contact to Cα of Gly58

[0111] CMP Alpha-Phosphate (One Interaction Site):

[0112] contacts the side-chain of Thr133 and a solvent molecule (507) in subsite I.

[0113] Cyclodiphosphate Product (Six Interaction Sites, See Also FIG. 8).

[0114] hydrophobic sites at C4 and C5 interacting with the side chains of Ile57 and Leu76 (FIG. 8). Ile57 is highly conserved.

[0115] hydrophilic sites at the 1-hydroxyl and 3-hydroxyl-groups interacting with Phe61, Ile57

[0116] a hydrophilic/charged site at the P2 phosphate forming hydrogen bonds to His34 and Ser35. In the absence of substrate this site is occupied by a water molecule.

[0117] the beta-phosphate PB which is a ligand to the zinc ion.

[0118] A potential inhibitor molecule may have moieties corresponding to at least three of these interaction sites, especially the hydrogen-bonding network of the cytidyl-moiety, a zinc ligand like the PB phosphate (or similar ligands like carboxylate or a hydroxamic acid moiety) and hydrophobic sites binding the C5-methyl group.

[0119] In addition to these interactions, subsite I that is not occupied by any of the analysed ligand molecules but filled with three water molecules may be used by an inhibitor molecule for interactions.

[0120] The crystals/structures subs, sub2 and cyt demonstrate that coordination to the zinc ioin is not essential for binding as the substructures cytidine or CMP have considerable affinity for the protein. The bound 2C-methyl-D-erythritol 2,4-cyclodiphosphate in the crystal sub2 shows that coordination of the zinc ion and the interactions described above in subsite II are also sufficient for binding.

Propeties of the Site-Directed Mutants IsPF-D8S, IspF-H10S and IspF-H42S

[0121] For confirmation of the crystal structure data the recombinant His-tagged site-directed mutant proteins IspF-D8S, IspF-H10 and IspF-H42S were prepared as described in the example section. As already described above, the amino acid residues Asp8, His10 and His42 are the coordinating ligands for the zinc-ion in the active site. The three site-directed mutants show less than 1% activitity as compared to the recombinant His-tagged wild-type protein. Moreover, atomic absorption spectroscopy experiments show that these mutants contain less than 0.2 mol Zn per monomer of the synthase. These results clearly demonstrate for the first time that zinc is essential for the catalytic activity of this synthase.

Methods of Selecting or Identifying Potential Inhibitors of 2C-Methyl-D-erythritol 2,4-Cyclodiphosphate Synthase

[0122] The binding mode of CDP and of the other substrate analogs to the synthase indicates that they might be competitive inhibitors of the synthase. Other potential inhibitors may be identified using the structural information and the methods provided herein. Preferably, potential inhibitors are selected by their potential of binding to the active site. The active site comprises the three binding pockets I, II and III described above. Compounds which bind to at least one of these pockets can be expected to compete with binding of the substrate thus functioning as competitive inhibitors of the synthase. When selecting a potential inhibitor by rational drug design or computer modeling, the 3D structure of the synthase is loaded from a data storage device into a computer memory and may be displayed (generated) on a computer screen using a suitable computer program. Preferably, only a subset of interest of the coordinates of the whole structure of the synthase is loaded in the computer memory or displayed on the computer screen. This subset of interest may comprise the coordinates of active site residues and/or those which make up a binding cavity (pocket) of the synthase and the above mentioned zinc ion. This subset may be called a criteria data set; this subset of atoms may be used for designing an inhibitor. It may contain amino acid residues of more than one synthase monomer and may comprise at least some of the following amino acid residues:

[0123] Ala131# contacting the face of the cytidyl moiety;

[0124] Ala131# bonding with its carbonyl oxygen to at least one of the 2′-and 3′-hydroxyl groups of the cytidyl moiety;

[0125] Asp56 making a hydrogen bond with its carboxyl group to at least one of the 2′-and 3′-hydroxyl groups of the cytidyl moiety;

[0126] Gly58 making van der Waals contact with its Cα to at least one of the the 2′-and 3′-hydroxyl groups of the cytidyl moiety;

[0127] peptide group between Lys104# and Met105# hydrogen bonding to N3 of the cytidyl moiety;

[0128] Thr133# supporting the cytidyl moiety and hydrogen bonding with its γ-O or its backbone NH to the α-phosphate;

[0129] Lys104# contacting with its side chain the cytidyl moiety;

[0130] Leu106# contacting with its side chain the cytidyl moiety;

[0131] Leu106# hydrogen bonding with its NH to the-carbonyl oxygen of the cytidyl moiety;

[0132] Asp63 binding to the β-phosphate of cytidine diphosphate;

[0133] His34 hydrogen bonding with its backbone NH group to at least one oxygen atom of the P2 phosphate group of 2C-methyl-D-erythritol 2,4-cyclodiphosphate;

[0134] Ser35 hydrogen bonding with its backbone NH group to one oxygen atom of the P2 phosphate group;

[0135] Ser35 hydrogen bonding with its γ-OH to one of the oxygen atoms of the P2 phosphate group;

[0136] Leu76 making a van der Waals contact with its δ-C to the 2-methyl group;

[0137] Ile57 making a van der Waals contact with δ-C to the 2-methyl group;

[0138] Ile57 making a van der Waals contact with γ-C to the 2-methyl group;

[0139] Phe61 hydrogen bonding with its backbone carbonyl oxygen to the 1-hydroxyl group;

[0140] Phe61 hydrogen bonding with its backbone carbonyl oxygen to the 3-hydroxyl group;

[0141] Ile57 hydrogen bonding with its backbone carbonyl oxygen to the 3-hydroxyl group;

[0142] Ile57 making van der Waals contact with its γ-C to the carbon at the 4-position;

[0143] Pro100# hydrogen bonding with its backbone carbonyl oxygen to the amino group of the cytidyl moiety;

[0144] Ala100# hydrogen bonding with its backbone carbonyl oxygen to the amino group of the cytidyl moiety;

[0145] Ala100# supporting with its backborie carbonyl oxygen the C5 position of the cytidyl moiety.

[0146] Amino acids not denoted by # belong to one subunit and those denoted by # belong to another subunit.

[0147] A potential inhibitor may then be designed de novo by rational drug design in conjunction with computer modelling. Models of chemical structures or molecule fragments may be generated on a computer screen using information derived from known low-molecular weight organic chemical structures stored in a computer data base or are built using the general knowledge of an organic chemist regarding bonding types, conformations etc. Suitable computer programs may aid in this process in order to build chemical structures of realistic geometries. Chemical structures or molecule fragments may be selected and/or used to construct a potential inhibitor such that favorable interactions to said subset or criteria data set become possible. The more favorable interactions become possible, the stronger the potential inhibitor will bind to the synthase. Preferably, favorable interactions to at least three amino acid residues should become possible. Favorable interactions are any non-covalent attractive forces which may exist between chemical structures such as hydrophobic or van-der-Waals interactions and polar interactions such as hydrogen bonding, salt-bridges etc. Unfavorable interactions such as hydrophobic-hydrophilic interactions should be avoided but may be accepted if they are weaker than the sum of the attractive forces. Steric interference such as clashes or overlaps of portions of the inhibitor being selected or constructed with protein moieties will prevent binding unless resolvable by conformational changes. The binding strength of a potential inhibitor thus created may be assessed by comparing favorable and unfavorable interactions on the computer screen or by using computational methods implemented in, commercial computer programs.

[0148] Conformational freedom of the potential inhibitor and amino acid side chains of the synthase should be taken into account. Accessible conformations of a potential inhibitor may be determined using known rules of molecular geometry, notably torsion angles, or computationally using computer programs having implemented procedures of molecular mechanics and/or dynamics or quantum mechanics or combinations thereof.

[0149] A potential inhibitor is at least partially complementary to at least a portion of the active site of the synthase in terms of shape and in terms of hydrophilic or hydrophobic properties.

[0150] Databases of chemical structures (e.g. Cambridge structural database or from Chemical Abstracts Service; for a review see: Rusinko (1993) Chem. Des. Auto. News 8, 44-47) may be used to varying extents. In a totally automatic embodiment, all structures in a data base may be compared to the active site or to the binding pockets of the synthase for complementarity and lack of steric interference computationally using the processor of the computer and a suitable computer program. In this case, computer modeling which comprises manual user interaction at a computer screen may not be necessary. Alternatively, molecular fragments may be selected from a data base and assembled or constructed on a computer screen e.g. manually. Also, the ratio of automation to manual interaction by a person skilled in the art in the process of selecting may vary a lot. As computer programs for drug design and docking of molecules to each other become better, the need for manual interaction decreases.

[0151] A preferred approach of selecting or identifying potential inhibitors of the synthase makes use of the structure of the synthase-CDP complex of this invention. CDP is a fragment of the natural substrate and is a competitive inhibitor of the synthase as it binds to a portion of the active site. A potential inhibitor may be more easily found based on the structure and conformation of CDP bound to the active site of the synthase than based on complementarity to the active site. Thus, CDP may be a determinant of the structure of an inhibitor. Analogously to the principles of drug design and computer modeling outlined above, chemical structures or fragments thereof may be selected or constructed based on similarity to the structure of CDP bound to the synthase. CDP may even be used as a starting inhibitor. Models of chemical structures taken from a data base or constructed by modeling on the computer screen may be added to CDP. Alternatively, fragments of CDP may be exchanged by other fragments or chemical structures in order to improve the inhibitory function and/or in order to improve the suitability of the potential inhibitor thus obtained for pharmaceutical purposes. Putative inhibitors so obtained are 4-diphosphocytidyl-erythritol or 5-diphosphocytidyl-ribitol and derivatives, notably the 2-phosphates from these compounds.

[0152] The binding mode of CDP to the synthase and the information derivable therefrom regarding the mechanism of the reaction catalyzed by the synthase may be used to design inhibitors. Preferably, the zinc ion or the magnesium ion are used in such considerations.

[0153] Potential inhibitors may be selected or designed such that they interfere with said zinc or said magnesium ion. Such inhibitors may e.g. prevent binding of these metal ions or they may chelate them out of the synthase.

[0154] Another preferred approach is the design of mechanism-based inhibitors like suicide inhibitors which modify the synthase when turning over with the inhibitor.

[0155] Possible approaches for rational drug design are described extensively in the literature. See e.g. Meng et al. (1992) J. Comp. Chem. 505-524; Cohen et al. (1990) J. Med. Chem. 33, 883-894; Navia and Murcko (1992) Current Opinion in Structural Biology, 202-210, A. Parrill: rational drug design, ACS symposium series 719, American Chemical Society, 1999, Washington DC; Chemical and structural approaches to rational drug design, eds.: D. Weiner and W. Williams, CRC Press, 1995, Boca Raton.

[0156] Programs usable for computer modelling include Quanta (Molecular Simulations, Inc.) and Sibyl (Tripos Associates). Other useful programs are Autodock (Scripps Research Institute, La Jolla, described in Goodsell and Olsen (1990) Proteins: Structure, Function and Genetics, 8, 195-201), Dock (University of California, San Francisco, described in: Kuntz et al. (1982) J. Mol. Biol. 161, 269-288.

Experimental Assessment of Potential Inhibitors

[0157] Potential inhibitors may be assessed experimentally for binding to the synthase and/or for their inhibitory action on the catalytic activity of the synthase. The potential inhibitors can be synthesized according to the methods or organic chemistry. Preferably, compounds from a database have been selected without remodelling, since their synthesis may already be known. In any event, the synthetic effort needed to find an inhibitor is greatly reduced by the achievements of this invention due to the preselection of promising inhibitors by the above methods. Binding of a potential inhibitor may be determined after contacting the potential inhibitor with the synthase. This may be done crystallographically by soaking a crystal of the synthase with the potential inhibitor or by cocrystallisation and determining the crystal structure of the complex. Preferably, binding may be measured in solution according to methods known in the art. More preferably, inhibition of the catalytic activity of the synthase by the inhibitor is determined e.g. using the assays described in the examples section.

[0158] The activity of the synthase may be measured by determining the consumption of 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate and/or formation of 2C-methyl-D-erythritol 3,4-cyclopyrophosphate. Alternatively, consumption of 4-diphosphocytidyl-2C-methyl-D-erythritol and/or production of 2C-methyl-D-erythritol 3,4-cyclomonophosphate may be determined. The measurement may be carried out either directly with the reaction mixture or after the separation of the reaction mixture by chromatography, such as HPLC. The reaction should preferably be carried out at a pH of 5.5 to 9, preferably 7 to 8.5, in the presence of Mn²⁺ or Mg²⁺. Extra zinc may also be added. The temperature is preferably in the range of ±10° C. from the optimum temperature. The start of this reaction can be timed by the addition of the last of the essential components e.g. the synthase or substrate. The reaction can be stopped by methanol, chelating agents, like EDTA or acids like trichloro acetic acid. The activity of the synthase may be expressed as the amount of substrate comsumed or product produced in a specified period of time and under specified conditions. It may be advantageous to label the substrate by 32-phosphorous, 14-carbon, 13-carbon, deuterium or tritium in order to measure substrate consumption or product formation by a radio detector. These labeling types may be used alone or in any combination. Preparation of labeled substrates and their use in activity assays is described in detail in WO 01/11055.

[0159] Inhibition by potential inhibitor may be determined by repeating an activity assay in the presence of a predetermined concentration of a potential inhibitor and comparing the obtained activities of the synthase. An inhibitor may be tested at several different concentrations. Further, the type of inhibition e.g. competitive, non-competitive, un-competitive or irreversible may be determined according to known methods. Assays are known from WO 01/11055.

[0160] The asymmetric unit of the crystal of space group I2(1)3 of this invention contains one monomer of the synsthase. The functional trimer which is also present in solution is generated by the symmetry operations (x,y,z), (y,z,x) and (z,x,y). Therefore three substrate binding sites/active sites are present in the trimer. Two subunits contribute to each substrate binding site.

[0161] The invention will now be described in detail with reference to specific examples.

EXAMPLE 1 Production of an Expression Clone and Construction of an Expression Vector for the Expression of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (IsPF)

[0162] The E. coil ORF ispF (accession no. gb AE000358) from bp position 6231 to 6754 is amplified by PCR using chromosomal E. coli DNA as template. Chromosomal DNA from Escherichia coil strain XL1-Blue (Bullock et al. 1987; commercial source: Stratagene, LaJolla, Calif., USA) is isolated according to a method described by Meade et al., 1982.

[0163] The reaction mixture contains 10 pmol of the primer 5′-GAGAAGGATCCATGCGAATTGGACACGGTTTTGACG-3′, 10 pmol of the primer 5′-TATTATCTGCAGCCTTGCGGTTTACCGTGGAGG-3′, 20 ng of chromosomal DNA, 2 U of Taq DNA polymerase (Eurogentec, Seraing, Belgium) and 20 nmol of dNTPs in a total volume of 100 μl containing 1.5 mM MgCl₂, 50 mM KCl, 10 mM Tris-hydrochloride, pH 8.8 and 0.1% (w/w) Triton X-100.

[0164] The mixture is denaturated for 5 min at 94° C. Then 30 PCR cycles for 30 sec at 94° C., 45 sec at 50° C. and 45 sec at 72° C. followed. After further incubation for 7 min at 72° C., the mixture is cooled to 4° C. An aliquot of 2 μl is subjected to agarose gel electrophoresis.

[0165] The PCR amplificate is purified with the PCR purification kit from Qiagen (Hilden, Germany).

[0166] 1.0 μg of the vector pQE30 (Qiagen) and 0.5 μg of the purified PCR product are digested in order to produce DNA fragments with overlapping ends. Each restriction mixture contains 10 μl of NEB3 buffer from New England Biolabs (NEB), 100 U of BamHI (NEB), 100 U of Pstl (NEB) in a total volume of 100 μl and is incubated for 3 h at 37° C. Digested vector DNA and PCR product are purified using the PCR purification kit from Qiagen.

[0167] 20 ng of the vector DNA and 13 ng of the purified PCR product are ligated together with 1 U of T4-Ligase (Gibco), 2 μl of T4-Ligase buffer (Gibco) in a total volume of 10 μl, yielding the plasmid pQEispF. The ligation mixture is incubated for 2 h at 25° C. 1 μl of the ligation mixture is transformed into electrocompetent E. coli XL1-Blue cells according to a method described by Dower et al., 1988. The plasmid pQEispF is isolated with the plasmid isolation kit from Qiagen.

[0168] The DNA insert of the plasmid pQEispF is sequenced by the automated dideoxynucleotide method (Sanger et al., 1992) using an ABI Prism 377™ DNA sequencer from Perkin Elmer (Norwalk, USA) with the ABI Prism™ Sequencing Analysis Software from Applied Biosystems Divisions (Foster city, USA). It is identical with the DNA sequence of the database entry (gb AE000358). The 5′-end of the DNA insert carries the coding region for 6 histidine residues.

[0169] The DNA sequence and corresponding amino acid sequence of the ispF gene of E. coli are shown in FIG. 9.

EXAMPLE 2 Production of an Expression Clone and Construction of an Expression Vector for the Expression of the Site Directed 2C-methyl-D-erythritol 2,4-cycloditohosphate synthase mutant Asp8Ser

[0170] A DNA fragment containing the ispF gene carrying the D8S mutation is generated by PCR using the plasmid pQEispF as template (FIG. 9).

[0171] The reaction mixture contains 10 pmol of primer ispFD8S 5′-CCTGACGGATCCATGCGAATTGGACACGGTTTTTCAGTAC-3′, 10 pmol of the primer ispFhi 5′-TATCAACTGCAGTCATTTTGTTGCCTTAATGAG-3′, 2 ng of pQEispF DNA, 2 U of Taq DNA polymerase (Eurogentec, Seraing, Belgium) and 20 nmol of dNTPs in a total volume of 100 μl containing 1.5 mM MgCl₂, 50 mM KCl, 10 mM Tris-hydrochloride, pH 8.8 and 0.1% (w/w) Triton X-100.

[0172] The mixture is denaturated for 5 min at 94° C. Then 30 PCR cycles for 30 sec at 94° C., 45 sec at 50° C. and 45 sec at 72° C. follow. After further incubation for 7 min at 72° C., mixture is cooled to 4° C. An aliquot of 2 μl is subjected to agarose gel electrophoresis.

[0173] The PCR amplificate is purified with the PCR purification kit from Qiagen (Hilden, Germany). 1.0 μg of the vector pQE30 (Qiagen) and 0.5 μg of the purified PCR product are digested in order to produce DNA fragments with overlapping ends. Each restriction mixture contains 10 μl of NEB3 buffer from New England Biolabs (NEB), 100 U of BamHI (NEB), 100 U of Pstl (NEB) in a total volume of 100 μl and is incubated for 3 h at 37° C. Digested vector DNA and PCR product are purified using the PCR purification kit from Qiagen.

[0174] 20 ng of the vector DNA and 12 ng of the purified PCR product are ligated together with 1 U of T4-Ligase (Gibco), 2 μl of T4-Ligase buffer (Gibco) in a total volume of 10 μl, yielding the plasmid pQEispFD8S. The ligation mixture is incubated for 2 h at 25° C. 1 μl of the ligation mixture is transformed into electrocompetent E. coli XL1-Blue cells. The plasmid pQEispFD8S is isolated with the plasmid isolation kit from Qiagen.

[0175] The DNA insert of the plasmid pQEispFDBS is sequenced and is found to be as expected (FIG. 9). The 5′-end of the DNA insert carries the coding region for 6 histidine residues.

EXAMPLE 3 Production of an Expression Clone and Construction of an Expression Vector for the Expression of the Site Directed 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase mutant His10Ser

[0176] A DNA fragment containing the ispF gene carrying the H10S mutation is generated by PCR using the plasmid pQEispF as template (FIG. 9).

[0177] The reaction mixture contains 10 pmol of primer ispFH10S 5′-CCTGACGGATCCATGCGAATTGGACACGGTTTTGACGTATCGGCCTTTGG-3′, 10 pmol of the primer ispFhi 5′-TATCAACTGCAGTCATTTTGTTGCCTTAATGAG-3′, 2 ng of pQEispF DNA, 2 U of Taq DNA polymerase (Eurogentec, Seraing, Belgium) and 20 nmol of dNTPs in a total volume of 100 μl containing 1.5 mM MgCl₂, 50 mM KCl, 10 mM Tris-hydrochloride, pH 8.8 and 0.1% (w/w) Triton X-100.

[0178] The mixture is denaturated for 5 min at 94° C. Then 30 PCR cycles for 30 sec at 94° C., 45 sec at 50° C. and 45 sec at 72° C. follow. After further incubation for 7 min at 72° C., the mixture is cooled to 4° C. An aliquot of 2 μl is subjected to agarose gel electrophoresis.

[0179] The PCR amplificate is purified with the PCR purification kit from Qiagen.

[0180] 1.0 μg of the vector pQE30 (Qiagen) and 0.5 μl of the purified PCR product are digested in order to produce DNA fragments with overlapping ends. Each restriction mixture contains 10 μl of NEB3 buffer from New England Biolabs (NEB), 100 U of BamHI (NEB), 100 U of Pstl (NEB) in a total volume of 100 μl and is incubated for 3 h at 37° C. Digested vector DNA and PCR product are purified using the PCR purification kit from Qiagen.

[0181] 20 ng of the vector DNA and 12 ng of the purified PCR product are ligated together with 1 U of T4-Ligase (Gibco), 2 μl of T4-Ligase buffer (Gibco) in a total volume of 10 μl, yielding the plasmid pQEispFH10S. The ligation mixture is incubated for 2 h at 25° C. 1 μl of the ligation mixture is transformed into electrocompetent E. coli XL1-Blue cells. The plasmid pQEispFH10S is isolated with the plasmid isolation kit from Qiagen.

[0182] The DNA insert of the plasmid pQEispFH10S is sequenced and is found to be as expected (FIG. 9). The 5′-end of the DNA insert carries the coding region for 6 histidine residues.

EXAMPLE 4 Production of an Expression Clone and Construction of an Expression Vector for the Expression of the Site Directed 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase mutant His42Ser

[0183] A DNA fragment containing the ispF gene carrying the H42S mutation is generated by PCR using the plasmid pQEispF as template (FIG. 9).

[0184] The reaction mixture contains 10 pmol of primer ispFH42S 5′-CGCATTCCTTACGAAAAAGGATTGCTGGCGCATTCTGATGGCGACGTGGCGCTCTCTGCGTTG-3′, 10 pmol of the primer ispFhi 5′-TATCAACTGCAGTCATTTTGTTGCCTTAATGAG-3′, 2 ng of pQEispF DNA, 2 U of Taq DNA polymerase (Eurogentec, Seraing, Belgium) and 20 nmol of dNTPs in a total volume of 100 μl containing 1.5 mM MgCl₂, 50 mM KCl, 10 mM Tris-hydrochloride, pH 8.8 and 0.1% (w/w) Triton X-100.

[0185] The mixture is denaturated for 5 min at 94° C. Then 30 PCR cycles for 30 sec at 94° C., 45 see at 50° C. and 45 sec at 72° C. follow. After further incubation for 7 min at 72° C., the mixture is cooled to 4° C. An aliquot of 2 μl is subjected to agarose gel electrophoresis.

[0186] The PCR amplificate is purified with the PCR purification kit from Qiagen.

[0187] The PCR amplificate is used as template for a second PCR reaction. The reaction mixture contained 25 pmol of primer is pFuni2 5′-GCCTTTGGCGGTGAAGGCCCAATTATCATTGGTGGCGTACGCATTCCTTACGAAAAAGG-3′, 25 pmol of primer ispFhi 5′-TATCAACTGCAGTCATTTTGTTGCCTTAATGAG-3′, 2 μl, of the first PCR amplification, 2U of Taq DNA polymerase (Eurogentec, Seraing, Belgium) and 20 nmol of dNTPs in a total volume of 100 μl containing 1.5 mM MgCl₂, 50 mM KCl, 10 mM Tris-hydrochloride, pH 8.8 and 0.1% (w/w) Triton X-100.

[0188] The mixture is denaturated for 3 min at 95° C. Then 40 PCR cycles for 45 sec at 94° C., 45 sec at 50° C. and 60 sec at 72° C. follow. After further incubation for 20 min at 72° C., the mixture cooled to 4° C. An aliquot of 2 μl is subjected to agarose gel electrophoresis. An aliquot of 2 μl is subjected to agarose gel electrophoresis.

[0189] The PCR amplificate is purified with the PCR purification kit from Qiagen.

[0190] The PCR amplificate is used as template for a second PCR reaction. The reaction mixture contained 25 pmol of primer is pFuni1 5′-CCTGACGGATCCATGCGAATTGGACACGGTTTTGACGTACATGCCTTTGGCGGTGAA-3′, 25 pmol of primer ispFhi 5′-TATCAACTGCAGTCATTTTGTTGCCTTAATGAG-3′, 2 μl of the second PCR amplification, 2U of Taq DNA polymerase (Eurogentec, Seraing, Belgium) and 20 nmol of dNTPs in a total volume of 100 μl containing 1.5 mM MgCl₂, 50 mM KCl, 10 mM Tris-hydrochloride, pH 8.8 and 0.1% (w/w) Triton X-100.

[0191] The mixture is denaturated for 3 min at 95° C. Then 40 PCR cycles for 45 sec at 94° C., 45 sec at 50° C. and 60 sec at 72° C. follow. After further incubation for 20 min at 72° C., the mixture is cooled to 4° C. An aliquot of 2 μl is subjected to agarose gel electrophoresis. An aliquot of 2 μl is subjected to agarose gel electrophoresis.

[0192] The PCR amplificate is purified with the PCR purification kit from Qiagen.

[0193] 1.0 μg of the vector pQE30 (Qiagen) and 0.5 μg of the purified PCR product are digested in order to produce DNA fragments with overlapping ends. Each restriction mixture contains 10 μl of NEB3 buffer from New England Biolabs (NEB), 100 U of BamHI (NEB), 100 U of Pstl (NEB) in a total volume of 100 μl and is incubated for 3 h at 37° C. Digested vector DNA and PCR product are purified using the PCR purification kit from Qiagen.

[0194] 20 ng of the vector DNA and 12 ng of the purified PCR product are ligated together with 1 U of T4-Ligase (Gibco), 2 μl of T4-Ligase buffer (Gibco) in a total volume of 10 μl, yielding the plasmid pQEispFH42S. The ligation mixture is incubated for 2 h at 25° C. 1 μl of the ligation mixture is transformed into electrocompetent E. coli XL1-Blue cells. The plasmid pQEispFH42S is isolated with the plasmid isolation kit from Qiagen.

[0195] The DNA insert of the plasmid pQEispFH42S is sequenced and is found to be as expected (FIG. 9). The 5′-end of the DNA insert carries the coding region for 6 histidine residues.

EXAMPLE 5 Determination of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase activity

[0196] Assay mixtures contain 50 mM potassium phosphate, pH 7.0, 2 mM DTT, 2 mM MgCl₂, 1 mM 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate and protein in a total volume of 100 μl. The mixtures are incubated at 37° C. for 20 min. The reactions are terminated by adding EDTA at a final concentration of 4 mM. The samples are centrifuged and the supernatant is analyzed by HPLC using a column of Multospher 120 RP 18-AQ-5 (4.6×250 mm, CS-Chromatographic Service Gmbh) that has been equilibrated and run with Gradient No. 3 at a flow rate 1 ml min⁻¹ (see below). The effluent is monitored photometrically (270 nm).

[0197] One unit of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase activity is defined as the amount of protein which produced 1 μmol min⁻¹ of CMP.

[0198] Column: Multospher 120 RP 18-5 AQ, 250×4.6 mm, particle size 5 μm (CS: Chromatographic Service GmbH, Langerwehe, Germany) Mobile phase: Eluent A 10 mM TBAS in distilled H₂O Eluent B 10 mM TBAS in 70% (v/v) Methanol

[0199] Gradient No.3 Time (min) A[%] B[%] 0 100 0 20 40 60 25 0 100 26 100 0 30 100 0

EXAMPLE 6 Purification of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase and Site-directed Mutants Thereof

[0200] The procedure described herein is used for the purification of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase and the site directed mutant proteins DBS, H10S and H42S.

[0201] Cells of the recombinant E. coli strain XL1-pQEispF (7.3 g) are suspended in 35 ml of standard buffer (20 mM potassium phosphate pH 7.0, 0.5 M NaCl) containing 20 mM imidazole. Cell extract is performed by ultrasonication. The suspension is centrifuged at 16,000 rpm for 30 min. The supernatant was collected. The cell extract (806 mg) was loaded on top of a Ni²⁺-Chelating Sepharose column (1.6×6.0 cm, Amersham Pharmacia Biotech) which has been equilibrated with 20 mM imidazole in standard buffer at a flow rate of 3 ml min⁻¹. The column is washed with 100 ml of 20 mM imidazole in standard buffer. The enzyme is eluted by a linear gradient of 20-500 mM imidazole in buffer D (total volume 300 ml). The enzyme is eluted at 100-200 mM imidazole. Fractions are combined according to SDS-PAGE. The 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase protein migrates as a single band at a molecular mass of about 17 kDa. The pooled fractions are desalted on HiPrep desalting column (size 2.6×10 cm, Amersham Pharmacia Biotech) at a flow rate of 5 ml min⁻¹. The protein is eluted at a volume of 15 ml. Protein fractions are pooled.

EXAMPLE 7 Flame Atomic Absorption Spectrometry (Flame-AAS) of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase and Site-directed Mutants Thereof

[0202] The protein mixture is diluted with water and 6 M HCl to a final concentration of 200 nM and a final concentration of 2 M. The aqueous solution is then incubated at 90° C. for 5 hours. 2 ml of this solution per measurement are then taken up by an Unicam 91.9 Flame-AAS. For the acquiration of one datapoint usually 3 measurments are averaged. To determine the background emission of amino acids, a peptone solution has been prepared and measured using similar procedures.

EXAMPLE 8

[0203] Crystallization of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase

[0204] The protein solution contains 20 mM potassium phosphate pH 7.0 and 10 mg ml⁻¹ of purified recombinant 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from recombinant E. coli. This solution is then applied onto a crystallization plate (CCLEAR-D/1, Douglas instruments, UK) and mixed 1:1 with a crystallization buffer containing 0.1 M HEPES pH 7.5 and 2 M ammonium formate. This mixture is then supported with ten times of volume of a base buffer, similar to the precipitation buffer. The crystallization plate is then sealed with Crystal-Clear® tape and stored in a climate regulated room.

[0205] Micro and macro seeding techniques were then employed in order to produce more crystals.

EXAMPLE 9 Cryo-protection and Freezing of Crystals and Data Collection

[0206] Crystals containing the synthase and zinc were incubated for one hour with about 5 mM of a ligand in mother liquor containing 2M ammonium formate, 0.1M HEPES/NaOH at pH 7.0 and 20% D-(−)-2,3-butanediole (purchased from FLUKA) as a cryo-protectant. Crystals were mounted in a nylon-loop and flash frozen in a stream of nitrogen at 100Kelvin with an Oxford cryo stream. The quality of the crystals was not reduced by freezing and the mosaicity was only slightly increased from about 0.3° to 0.5°. Diffraction data were measured at that temperature without any indication of radiation damage.

EXAMPLE 10 Soaking of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase crystals with Mg-CDP

[0207] In order to obtain a crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase in complex with CDP, the synthase was crystallized according to example 8. A crystal of suitable size was then soaked in crystallization buffer (see example 8) further containing 5 mM CDP and 5 mM MgCl₂.

EXAMPLE 11 Structure Solution of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase

[0208] 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase was crystallized in the cubic space group I2(1)3 with a=144.15 Å. A native data set was collected on a rotating anode generator equipped with an MARresearch Image Plate detector at room temperature. The overall R_(marge) was 7.4% in the resolution range 20.0 to 2.85 Å and 40.1% in the outermost resolution shell. These date were 99.7% complete with a mean redundancy of 4.3 (Table 1). For structure solution a crystal was incubated with 2 mM mercury-(II)-acetate in mother liquor for one hour yielding an isomorphous derivative with a single heavy atom binding site in the asymmetric unit. The isomorphous difference was 25.3% in the resolution range 25.0 to 3.6 Å. This derivative was interpreted with the program SHELXS (Sheldrick et al., 1993). Heavy atom parameters were refined and phases calculated with the program MLPHARE (Collaborative Computational Project No. 4, 1994). The phasing power was 1.0 (25 to 3.6 Å) with a figure of merit of 0.27. Phases were improved by solvent flattening using the program DM (Collaborative Computational Project No. 4, 1994) along with phase extension. An atomic model was built with the program MAIN (Turk, 1992) and refined with the program XPLOR (Brünger et al., 1998). The model comprises residues Met1 to Ile155. The electron density is continuous throughout the model with the exception of a short break between Phe61 and Pro62 in a loop structure comprising Phe61 to Lys69. Refinement data and statistics are given in Table 1.

EXAMPLE 12 Structure Solution of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase in Complex with CDP

[0209] The starting model for the determination of the structure of the complex was the structure of the synthase without a substrate analoge. Initially a rigid body refinement of the starting model using F_(obs) from a crystal cocrystallized with CDP was carried out followed by several cycles of positional refinement with X-PLOR against the new F_(obs). In electron density maps, the elongated structure of CDP was discernible and was modeled into the density. After further refinement cycles, a spherical electron density was found in coordinating distance to the phosphate groups of CDP and was interpreted as a magnesium ion.

EXAMPLE 13 Screening for 2C-methyl-D-erythritol 2,4-cyclodiohosphate synthase activity

[0210] Synthase activity is screened for by a radiochemical method. Assay mixtures contained 100 mM tris hydrochloride pH 8.0, 10 mM MnCl₂, 14 nCi of [2-¹⁴C]4-diphosphocytidyl-2C-methyl-D-erythritol and 2 μg of the synthase from recombinant E. coli. They are incubated at 37° C. for 30 min. After centrifugation, aliquots are spotted on Sil-NHR thin layer plates which are developed with a mixture of n-propanollethyl acetate/H₂O (6:1:3, v/v). The radiochromatogram is monitored and evaluated by Phosphor Imager (Storm 860, Molecular Dynamics,USA). The R_(f) value of the synthase product is 0.5. This screening method can be carried out in the presence or absence of prospective inhibitors.

Screening of Synthase Activity by NMR

[0211] A solution containing 100 mM Tris HCl pH 8.0, 10 mM MnCl₂, 5 mM of 4-diphosphocytidyl-2C-methyl-D-erythritol and 0.1 mg of synthase from recombinant E. coli are incubated at 37° C. for 1 h. The reaction is monitored by ³¹P-NMR. ³¹P-NMR spectra are recorded using a AC 250 spectrometer from Bruker at a transmitter frequency of 101.3 MHz. The chemical shifts are referenced to external 85% H₃PO₄. The screening method is carried out in the presence or absence of prespective inhibitors by measuring the residual starting material and comparing the results.

[0212] The product 2C-methyl-D-erythritol 3,4-cyclomonophosphate displays one ³¹P singlet at +21.7 (see WO 01/11055 for an NMR characterization of this product). Synthase activity can therefore also be determined by measuring this signal for determining the amount of product.

Literature

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[0219] Herz, S., Wungsintaweekul, J., Schuhr, C. A., Hecht, S., Lüttgen, H., Sagner, S., Fellermeier, M., Eisenreich, W., Zenk, M. H., Bacher, A. & Rohdich, F. (2000). Biosynthesis of terpenoids: YgbB protein converts 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate to 2C-methyl-D-erythritol 2,4-cyclodiphosphate. Proc. Natl. Acad. Sci. USA 97, 2486-2490.

[0220] Laskowski, R. A., MacArthur, M. W., Moss, D. S. & Thornton, J. M. (1993). PROCHECK: a program to check the stereochemical quality of protein structures. J. Appl. Crystallogr. 26, 283-291.

[0221] Li, C., Kappock, T. J., Stubbe, J., Weaver, T. M. & Ealick, S. E. (1999). X-ray crystal structure of aminoimidazole ribonucleotide synthetase (Purm), from the Escherichia coli purine biosynthetic pathway at 2.5 A Resolution. Structure 7, 1155-166.

[0222] Lüttgen, H., Rohdich, F., Herz, S., Wungsintaweekul, J., Hecht, S., Schuhr, C. A, Fellermeier, M., Sagner, S., Zenk, M. H., Bacher, A. & Eisenreich, W. (2000). Biosynthesis of terpenoids: YchB protein of Escherichia Coli phosphorylates the 2-hydroxy group of 4-diphosphocytidyl-2C-methyl-D-erythritol. Proc. Natl. Acad. Sci. USA 97, 1062-1067.

[0223] Meade, H. M., Long, S. R., Ruvkun, C. B., Brown, S. E., & Auswald, F. M. (1982). Physical and genetic characterization of symbiotic and auxotrophic mutants of Rhizobium meliloti induced by transposon Tn5 mutagenis. J. Bacteriol. 149, 114-122.

[0224] Muchmore, C. R., Krahn, J. M., Kim, J. H., Zalkin, H. & Smith, J. L. (1998). Crystal structure of glutamine phosphoribosylpyrophosphate amidotransferase from Escherichia coli. Protein Science 7, 39-51.

[0225] Rohdich, F., Wungsintaweekul, J., Fellermeier, M., Sagner, S., Herz, S., Kis, K., Eisenreich, W., Bacher, A & Zenk, M. H. (1999). Cytidine 5′-triphosphate biosynthesis of isoprenoids: YgbP protein of Escherichia coli catalyzes the formation of 4-diphosphocytidyl-2C-methylerythritol. Proc. Natl. Acad. Sci. USA 96, 11758-11763.

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[0228] Subramanya, H. S., Roper, D. I., Dauter, Z., Dodson, E. J., Davies, G. J., Wilson, K. S. & Wigley, D. B. (1996). Enzymatic ketonization of 2-hydroxymuconate: specificity and mechanism investigated by the crystal structures of two isomerases. Biochemistry 35, 792-802.

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[0230] Unge, J., Berg, A., Al-Kharadaghi, S., Nikulin, A., Nikonov, S., Davydova, N., Nevskaya, N., Garber, M. & Liljas, A. (1998). The crystal structure of ribosomal protein L22 from Thermus thermophilus: insights into the mechanism of erythromycin resistance. Structure 6, 1577-1586.

[0231] Volz, K. (1999). A test case for structure-based functional assignment: The 1.2 Å crystal structure of the yjgF gene product from Escherichia coli. Protein Science 8, 2428-2437. Xiang, S., Short, S. A., Wolfenden, R. & Carter, R. C. (1995). Transition-state selectivity for a single hydroxyl group during catalysis by cytidine deaminase. Biochemistry 34(34), 4516-4523. TABLE 1 Statistics for data collection and refinement Crystal nat2 mgcdp2 subop subs sub2 cyt Data collection Cell constant a (Å) 144.15 144.66 144.81 145.01 144.63 144.70 (a = b = c, α = β = γ = 90°) Resolution range (Å) 20 to 2.85 25 to 2.5 20 to 2.8 20 to 3.2 25 to 2.5 25 to 2.9 Reflections observed 49159 54965 46385 20929 66701 31246 Unique reflections 11403 17015 12586 8183 17106 10634 R_(merge) ^(a) overall (%) 7.4 6.4 7.5 10.6 6.3 6.7 R_(merge) ^(a) outermost shell (%) 40.1 39.4 42.6 44.6 40.9 37.7 Completeness overall (%) 97.4 97.3 99.8 96.7 98.1 98.8 Completeness outermost shell (%) 99.7 97.1 99.9 96.4 99.8 99.0 Temperature factor from Wilson plot (Å²) 77.8 50.8 73.2 64.3 60.3 84.7 Refinement Reflections used for refinement 10861 16531 12023 7672 16521 10075 (8.0Å to high resolution limit) R value^(b) final model (%) 22.6 24.0 23.3 20.6 20.1 22.1 R_(free) ^(c) value final model 23.7 26.0 26.4 25.4 25.5 25.9 Rms deviations bond lengths (Å) 0.012 0.011 0.010 0.011 0.009 0.011 bond angles (°) 1.84 1.88 1.85 1.84 1.81 1.91 dihedral angles (°) 22.6 23.0 22.40 22.0 22.4 21.97 improper angles (°) 1.23 1.34 1.23 1.24 1.18 1.25 Ramachandran-plot: residues in most favoured: 93.0 89.8 93.7 86.6 92.1 88.2 additional allowed: 6.3 10.2 6.3 13.4 7.1 11.0 generously allowed: 0.8 0.0 0.0 0.0 0.8 0.8 disallowed: regions 0.0 0.0 0.0 0.0 0.0 0.0 RMSD for bond B restraints (Å²) 2.85 2.7 2.8 2.6 2.3 2.9 Temperature factors (Å²) protein: protein: 32.7 protein: 38.4 protein: 43.0 protein: 36.1 protein: 46.7 41.5 Zn: 36.9 Zn: 46.5 sub: 59.7 Zn: 36.1 Zn: 57.7 Zn: 51.3 Mg: 50.2 subs: 52.5 subs: 46.7 cytidine: 43.2 CDP: 32.0 solvent: 54.5 (72 water molecules)

[0232] TABLE 2 Coordinates of atoms within 10 Å of the bound ligands of structure sub2. ATOM 1360 CE1 PHE 12 17.314 0.147 20.994 1.00 26.02 A ATOM 1361 CE2 PHE 12 15.489 1.232 19.888 1.00 24.00 A ATOM 1362 CZ PHE 12 16.272 1.061 21.014 1.00 25.64 A ATOM 1397 CG1 ILE 18 20.556 −0.394 25.688 1.00 27.99 A ATOM 1398 CD1 ILE 18 19.431 0.531 25.327 1.00 30.35 A ATOM 1411 CB ILE 20 22.696 3.946 27.295 1.00 28.08 A ATOM 1412 CG2 ILE 20 22.445 5.441 27.168 1.00 27.99 A ATOM 1413 CG1 ILE 20 21.954 3.241 26.155 1.00 28.59 A ATOM 1414 CD1 ILE 20 22.281 3.779 24.767 1.00 27.82 A ATOM 1445 CB ILE 25 20.290 −0.580 29.494 1.00 25.24 A ATOM 1446 CG2 ILE 25 18.791 −0.553 29.629 1.00 24.77 A ATOM 1447 CG1 ILE 25 20.949 0.529 30.311 1.00 23.49 A ATOM 1448 CD1 ILE 25 20.596 1.911 29.856 1.00 20.35 A ATOM 1461 CG TYR 27 15.844 −2.675 24.571 1.00 33.62 A ATOM 1462 CD1 TYR 27 14.609 −2.362 25.134 1.00 31.53 A ATOM 1463 CE1 TYR 27 13.612 −1.753 24.380 1.00 33.64 A ATOM 1464 CD2 TYR 27 16.057 −2.363 23.227 1.00 34.10 A ATOM 1465 CE2 TYR 27 15.066 −1.756 22.466 1.00 33.94 A ATOM 1466 CZ TYR 27 13.847 −1.455 23.047 1.00 33.03 A ATOM 1467 OH TYR 27 12.858 −0.869 22.289 1.00 35.70 A ATOM 1983 C VAL 96 21.845 14.549 28.317 1.00 21.82 A ATOM 1984 O VAL 96 21.189 14.496 29.359 1.00 23.75 A ATOM 1985 N THR 97 21.290 14.431 27.117 1.00 21.11 A ATOM 1986 CA THR 97 19.863 14.200 26.948 1.00 22.07 A ATOM 1987 CB THR 97 19.179 15.407 26.293 1.00 24.54 A ATOM 1988 OG1 THR 97 19.487 16.595 27.038 1.00 29.07 A ATOM 1989 CG2 THR 97 17.668 15.215 26.256 1.00 20.95 A ATOM 1990 C THR 97 19.686 13.013 26.021 1.00 24.03 A ATOM 1991 O THR 97 20.013 13.111 24.836 1.00 24.95 A ATOM 1992 N ILE 98 19.245 11.884 26.575 1.00 24.06 A ATOM 1993 CA ILE 98 18.998 10.659 25.809 1.00 25.64 A ATOM 1994 CB ILE 98 19.161 9.419 26.687 1.00 26.46 A ATOM 1995 CG2 ILE 98 18.879 8.155 25.886 1.00 24.22 A ATOM 1996 CG1 ILE 98 20.574 9.391 27.266 1.00 27.56 A ATOM 1997 CD1 ILE 98 20.727 8.445 28.417 1.00 27.49 A ATOM 1998 C ILE 98 17.566 10.710 25.280 1.00 26.81 A ATOM 1999 O ILE 98 16.619 10.966 26.029 1.00 30.64 A ATOM 2000 N ILE 99 17.404 10.485 23.990 1.00 25.35 A ATOM 2001 CA ILE 99 16.090 10.556 23.381 1.00 24.37 A ATOM 2002 CB ILE 99 16.123 11.510 22.165 1.00 23.31 A ATOM 2003 CG2 ILE 99 14.762 11.632 21.538 1.00 23.17 A ATOM 2004 CG1 ILE 99 16.589 12.898 22.614 1.00 23.59 A ATOM 2005 CD1 ILE 99 17.147 13.748 21.512 1.00 19.94 A ATOM 2006 C ILE 99 15.718 9.150 22.968 1.00 25.25 A ATOM 2007 O ILE 99 16.213 8.637 21.964 1.00 24.57 A ATOM 2008 N ALA 100 14.875 8.515 23.773 1.00 26.25 A ATOM 2009 CA ALA 100 14.447 7.152 23.509 1.00 26.65 A ATOM 2010 CB ALA 100 15.436 6.183 24.119 1.00 25.30 A ATOM 2011 C ALA 100 13.049 6.870 24.051 1.00 29.75 A ATOM 2012 O ALA 100 12.674 7.339 25.130 1.00 30.24 A ATOM 2013 N GLN 101 12.273 6.121 23.274 1.00 30.65 A ATOM 2014 CA GLN 101 10.922 5.731 23.661 1.00 30.21 A ATOM 2015 CB GLN 101 10.203 5.140 22.438 1.00 31.90 A ATOM 2016 CG GLN 101 8.685 5.058 22.545 1.00 32.46 A ATOM 2017 CD GLN 101 8.035 6.409 22.794 1.00 34.14 A ATOM 2018 OE1 GLN 101 7.104 6.518 23.588 1.00 36.30 A ATOM 2019 NE2 GLN 101 8.524 7.445 22.118 1.00 34.90 A ATOM 2020 C GLN 101 11.073 4.672 24.761 1.00 30.27 A ATOM 2021 O GLN 101 10.335 4.650 25.759 1.00 32.28 A ATOM 2022 N ALA 102 12.059 3.805 24.564 1.00 28.45 A ATOM 2023 CA ALA 102 12.383 2.732 25.491 1.00 27.28 A ATOM 2024 CB ALA 102 11.431 1.578 25.299 1.00 24.64 A ATOM 2025 C ALA 102 13.802 2.311 25.137 1.00 27.53 A ATOM 2026 O ALA 102 14.233 2.488 23.997 1.00 28.45 A ATOM 2027 N PRO 103 14.528 1.689 26.077 1.00 28.94 A ATOM 2028 CD PRO 103 15.838 1.074 25.767 1.00 27.65 A ATOM 2029 CA PRO 103 14.089 1.364 27.440 1.00 27.92 A ATOM 2030 CB PRO 103 15.084 0.287 27.858 1.00 27.03 A ATOM 2031 CG PRO 103 16.348 0.674 27.110 1.00 26.85 A ATOM 2032 C PRO 103 14.092 2.572 28.376 1.00 29.67 A ATOM 2033 O PRO 103 14.400 3.686 27.957 1.00 32.19 A ATOM 2034 N LYS 104 13.674 2.372 29.619 1.00 30.26 A ATOM 2035 CA LYS 104 13.647 3.451 30.600 1.00 30.53 A ATOM 2036 CB LYS 104 12.811 3.028 31.806 1.00 33.62 A ATOM 2037 CG LYS 104 12.137 4.173 32.536 1.00 40.28 A ATOM 2038 CD LYS 104 11.063 4.806 31.664 1.00 46.67 A ATOM 2039 CE LYS 104 10.471 6.080 32.281 1.00 51.22 A ATOM 2040 NZ LYS 104 9.581 6.794 31.291 1.00 54.74 A ATOM 2041 C LYS 104 15.093 3.710 31.027 1.00 31.13 A ATOM 2042 O LYS 104 15.796 2.795 31.450 1.00 31.65 A ATOM 2043 N MET 105 15.539 4.954 30.928 1.00 30.78 A ATOM 2044 CA MET 105 16.908 5.289 31.276 1.00 28.60 A ATOM 2045 CB MET 105 17.417 6.414 30.381 1.00 27.58 A ATOM 2046 CG MET 105 17.337 6.123 28.911 1.00 27.10 A ATOM 2047 SD MET 105 18.378 4.738 28.465 1.00 29.30 A ATOM 2048 CE MET 105 17.915 4.476 26.749 1.00 23.71 A ATOM 2049 C MET 105 17.090 5.716 32.711 1.00 29.67 A ATOM 2050 O MET 105 18.133 5.468 33.303 1.00 31.16 A ATOM 2051 N LEU 106 16.066 6.334 33.280 1.00 31.18 A ATOM 2052 CA LEU 106 16.139 6.866 34.642 1.00 32.29 A ATOM 2053 CB LEU 106 14.751 7.321 35.122 1.00 34.54 A ATOM 2054 CG LEU 106 14.705 8.141 36.423 1.00 36.02 A ATOM 2055 CD1 LEU 106 15.605 9.371 36.341 1.00 36.26 A ATOM 2056 CD2 LEU 106 13.284 8.557 36.701 1.00 37.24 A ATOM 2057 C LEU 106 16.840 6.041 35.725 1.00 31.14 A ATOM 2058 O LEU 106 17.700 6.551 36.439 1.00 32.97 A ATOM 2059 N PRO 107 16.485 4.765 35.870 1.00 29.97 A ATOM 2060 CD PRO 107 15.406 4.003 35.222 1.00 29.86 A ATOM 2061 CA PRO 107 17.145 3.964 36.904 1.00 30.08 A ATOM 2062 CB PRO 107 16.344 2.663 36.880 1.00 29.81 A ATOM 2063 CG PRO 107 15.831 2.594 35.471 1.00 28.63 A ATOM 2064 C PRO 107 18.630 3.711 36.672 1.00 29.61 A ATOM 2065 O PRO 107 19.361 3.330 37.590 1.00 31.63 A ATOM 2066 N HIS 108 19.075 3.917 35.444 1.00 29.45 A ATOM 2067 CA HIS 108 20.468 3.685 35.085 1.00 28.69 A ATOM 2068 CB HIS 108 20.512 3.039 33.712 1.00 28.22 A ATOM 2069 CG HIS 108 19.661 1.820 33.606 1.00 27.30 A ATOM 2070 CD2 HIS 108 18.446 1.630 33.047 1.00 26.75 A ATOM 2071 ND1 HIS 108 20.029 0.608 34.150 1.00 28.84 A ATOM 2072 CE1 HIS 108 19.073 −0.279 33.930 1.00 27.04 A ATOM 2073 NE2 HIS 108 18.102 0.318 33.262 1.00 30.85 A ATOM 2074 C HIS 108 21.321 4.944 35.083 1.00 29.30 A ATOM 2075 O HIS 108 22.551 4.887 35.004 1.00 30.33 A ATOM 2076 N ILE 109 20.674 6.089 35.195 1.00 29.22 A ATOM 2077 CA ILE 109 21.394 7.338 35.176 1.00 28.21 A ATOM 2078 CB ILE 109 20.402 8.496 35.036 1.00 26.19 A ATOM 2079 CG2 ILE 109 21.037 9.813 35.447 1.00 23.27 A ATOM 2060 CG1 ILE 109 19.893 8.481 33.582 1.00 25.41 A ATOM 2081 CD1 ILE 109 18.679 9.316 33.294 1.00 22.28 A ATOM 2082 C ILE 109 22.470 7.513 36.260 1.00 29.56 A ATOM 2085 CD PRO 110 20.887 6.701 38.070 1.00 30.02 A ATOM 2104 SD MET 112 23.056 6.809 31.278 1.00 25.13 A ATOM 2105 CE MET 112 21.944 5.476 31.057 1.00 22.48 A ATOM 2231 ND2 ASN 128 21.001 16.794 33.841 1.00 31.36 A ATOM 2234 N VAL 129 22.726 13.668 33.353 1.00 24.69 A ATOM 2235 CA VAL 129 22.195 12.881 32.245 1.00 23.70 A ATOM 2236 CB VAL 129 22.696 11.412 32.248 1.00 21.95 A ATOM 2237 CG1 VAL 129 22.096 10.674 31.081 1.00 18.56 A ATOM 2239 C VAL 129 20.677 12.876 32.425 1.00 25.23 A ATOM 2240 O VAL 129 20.180 12.829 33.558 1.00 24.42 A ATOM 2241 N LYS 130 19.935 12.980 31.332 1.00 24.56 A ATOM 2242 CA LYS 130 18.484 12.953 31.435 1.00 25.99 A ATOM 2243 CB LYS 130 17.909 14.366 31.514 1.00 28.08 A ATOM 2244 CG LYS 130 17.922 15.142 30.219 1.00 31.65 A ATOM 2245 CD LYS 130 17.465 16.574 30.450 1.00 31.66 A ATOM 2246 CE LYS 130 18.568 17.409 31.046 1.00 29.76 A ATOM 2247 NZ LYS 130 19.659 17.570 30.045 1.00 27.46 A ATOM 2248 C LYS 130 17.952 12.216 30.229 1.00 26.66 A ATOM 2249 O LYS 130 18.725 11.859 29.338 1.00 28.90 A ATOM 2250 N ALA 131 16.651 11.955 30.206 1.00 26.92 A ATOM 2251 CA ALA 131 16.049 11.251 29.085 1.00 23.86 A ATOM 2252 CB ALA 131 15.967 9.765 29.385 1.00 22.73 A ATOM 2253 C ALA 131 14.670 11.807 28.783 1.00 24.68 A ATOM 2254 O ALA 131 14.085 12.519 29.600 1.00 23.54 A ATOM 2255 N THR 132 14.201 11.552 27.568 1.00 25.97 A ATOM 2256 CA THR 132 12.877 11.967 27.124 1.00 26.10 A ATOM 2257 CB THR 132 12.828 13.452 26.697 1.00 27.03 A ATOM 2258 OG1 THR 132 11.461 13.837 26.503 1.00 29.47 A ATOM 2259 CG2 THR 132 13.593 13.684 25.387 1.00 24.88 A ATOM 2260 C THR 132 12.512 11.094 25.933 1.00 28.23 A ATOM 2261 O THR 132 13.390 10.531 25.275 1.00 30.55 A ATOM 2262 N THR 133 11.217 10.916 25.705 1.00 29.76 A ATOM 2263 CA THR 133 10.739 10.135 24.570 1.00 29.38 A ATOM 2264 CB THR 133 9.517 9.240 24.924 1.00 28.88 A ATOM 2265 OG1 THR 133 8.375 10.064 25.172 1.00 29.30 A ATOM 2266 CG2 THR 133 9.772 8.381 26.143 1.00 27.35 A ATOM 2267 C THR 133 10.226 11.199 23.609 1.00 31.22 A ATOM 2268 O THR 133 10.081 12.369 23.991 1.00 29.70 A ATOM 2269 N THR 134 9.982 10.813 22.364 1.00 32.68 A ATOM 2270 CA THR 134 9.431 11.747 21.395 1.00 32.99 A ATOM 2271 CB THR 134 10.172 11.671 20.061 1.00 31.58 A ATOM 2272 OG1 THR 134 10.319 10.300 19.680 1.00 33.34 A ATOM 2273 CG2 THR 134 11.545 12.304 20.191 1.00 30.28 A ATOM 2274 C THR 134 7.932 11.437 21.214 1.00 34.41 A ATOM 2275 O THR 134 7.360 11.675 20.147 1.00 36.43 A ATOM 2276 N GLU 135 7.317 10.887 22.267 1.00 33.19 A ATOM 2277 CA GLU 135 5.894 10.539 22.285 1.00 33.15 A ATOM 2278 CB GLU 135 5.049 11.814 22.377 1.00 34.19 A ATOM 2279 CG GLU 135 5.467 12.785 23.484 1.00 38.74 A ATOM 2280 CD GLU 135 5.037 12.356 24.875 1.00 42.35 A ATOM 2281 OE1 GLU 135 5.454 13.003 25.860 1.00 45.39 A ATOM 22B2 OE2 GLU 135 4.262 11.393 25.003 1.00 45.66 A ATOM 2283 C GLU 135 5.432 9.691 21.089 1.00 32.18 A ATOM 2284 O GLU 135 4.454 10.019 20.420 1.00 31.74 A ATOM 2285 N LYS 136 6.133 8.594 20.832 1.00 31.68 A ATOM 2286 CA LYS 136 5.813 7.697 19.723 1.00 31.84 A ATOM 2287 CB LYS 136 4.390 7.166 19.848 1.00 33.28 A ATOM 2288 CG LYS 136 4.159 6.241 21.023 1.00 36.29 A ATOM 2294 N LEU 137 6.398 9.572 18.285 1.00 30.53 A ATOM 2318 CA THR 140 12.811 7.171 18.087 1.00 29.27 A ATOM 2319 CB THR 140 13.272 8.423 18.879 1.00 26.16 A ATOM 2320 OG1 THR 140 12.611 9.580 18.343 1.00 32.68 A ATOM 2321 CG2 THR 140 14.777 8.613 18.772 1.00 21.89 A ATOM 2322 C THR 140 11.461 6.684 18.644 1.00 30.26 A ATOM 2323 O THR 140 11.398 5.673 19.348 1.00 32.42 A ATOM 2324 N GLY 141 10.389 7.404 18.307 1.00 30.28 A ATOM 2325 CA GLY 141 9.057 7.058 18.765 1.00 27.95 A ATOM 2354 C GLY 145 16.725 4.673 18.433 1.00 26.68 A ATOM 2355 O GLY 145 15.654 5.042 18.916 1.00 29.22 A ATOM 2356 N ILE 146 17.906 5.043 18.912 1.00 26.69 A ATOM 2357 CA ILE 146 18.043 5.955 20.043 1.00 26.50 A ATOM 2358 CB ILE 146 18.733 5.275 21.264 1.00 25.26 A ATOM 2359 CG2 ILE 146 18.969 6.276 22.370 1.00 27.32 A ATOM 2360 CG1 ILE 146 17.858 4.159 21.823 1.00 25.91 A ATOM 2361 CD1 ILE 146 18.446 3.487 23.050 1.00 26.47 A ATOM 2362 C ILE 146 18.903 7.118 19.573 1.00 26.22 A ATOM 2364 N ALA 147 18.549 8.320 19.992 1.00 25.37 A ATOM 2367 C ALA 147 19.810 10.047 20.939 1.00 24.10 A ATOM 2368 O ALA 147 19.381 9.597 22.002 1.00 26.14 A ATOM 2470 OHH SOL 510 15.399 −1.988 30.943 1.00 46.57 A ATOM 2475 OHH SOL 515 5.067 7.879 24.779 1.00 53.99 A ATOM 2481 OHH SOL 521 9.757 5.702 28.954 1.00 69.84 A ATOM 2483 OHH SOL 524 9.787 1.438 21.253 1.00 38.76 A ATOM 2491 OHH SOL 532 17.691 12.757 35.616 1.00 46.29 A ATOM 2493 OHH SOL 535 12.858 2.239 21.394 1.00 42.02 A ATOM 2496 OHH SOL 538 12.112 −0.139 29.683 1.00 53.96 A ATOM 2505 OHH SOL 549 11.208 −1.632 27.508 1.00 56.30 A ATOM 2513 OHH SOL 560 7.130 3.066 25.196 1.00 61.58 A ATOM 2534 OHH SOL 592 9.715 2.253 28.640 1.00 61.78 A ATOM 2580 N PHE 7 15.414 18.977 25.681 1.00 26.44 A ATOM 2581 CA PHE 7 14.727 18.655 24.437 1.00 26.21 A ATOM 2582 CB PHE 7 15.564 17.696 23.578 1.00 25.04 A ATOM 2583 CG PHE 7 14.849 17.211 22.335 1.00 26.03 A ATOM 2585 CD2 PHE 7 14.230 15.964 22.309 1.00 27.92 A ATOM 2587 CE2 PHE 7 13.525 15.528 21.184 1.00 26.33 A ATOM 2589 C PHE 7 13.409 17.994 24.814 1.00 27.17 A ATOM 2590 O PHE 7 13.383 17.152 25.715 1.00 29.65 A ATOM 2591 N ASP 8 12.321 18.385 24.154 1.00 27.46 A ATOM 2592 CA ASP 8 11.013 17.794 24.429 1.00 26.30 A ATOM 2593 CB ASP 8 10.289 18.580 25.521 1.00 26.02 A ATOM 2594 CG ASP 8 9.106 17.821 26.107 1.00 29.20 A ATOM 2595 OD1 ASP 8 8.210 18.477 26.665 1.00 30.79 A ATOM 2596 OD2 ASP 8 9.053 16.573 26.016 1.00 28.76 A ATOM 2597 C ASP 8 10.153 17.727 23.160 1.00 28.12 A ATOM 2598 O ASP 8 10.383 18.476 22.193 1.00 28.21 A ATOM 2599 N VAL 9 9.190 16.803 23.157 1.00 27.98 A ATOM 2600 CA VAL 9 8.272 16.589 22.035 1.00 26.18 A ATOM 2601 CB VAL 9 8.750 15.421 21.108 1.00 23.97 A ATOM 2602 CG1 VAL 9 7.679 15.052 20.107 1.00 21.03 A ATOM 2603 CG2 VAL 9 10.001 15.802 20.365 1.00 23.62 A ATOM 2604 C VAL 9 6.892 16.210 22.579 1.00 28.29 A ATOM 2605 O VAL 9 6.787 15.542 23.617 1.00 29.03 A ATOM 2606 N HIS 10 5.843 16.718 21.931 1.00 29.48 A ATOM 2607 CA HIS 10 4.451 16.397 22.277 1.00 29.70 A ATOM 2608 CB HIS 10 3.829 17.402 23.251 1.00 28.20 A ATOM 2609 CG HIS 10 4.289 17.204 24.661 1.00 28.51 A ATOM 2610 CD2 HIS 10 5.099 17.950 25.450 1.00 28.35 A ATOM 2611 ND1 HIS 10 4.022 16.053 25.367 1.00 26.73 A ATOM 2612 CE1 HIS 10 4.654 16.095 26.528 1.00 28.80 A ATOM 2613 NE2 HIS 10 5.317 17.236 26.605 1.00 29.81 A ATOM 2614 C HIS 10 3.657 16.266 20.991 1.00 29.38 A ATOM 2615 O HIS 10 3.903 16.982 20.025 1.00 31.41 A ATOM 2616 N ALA 11 2.793 15.269 20.942 1.00 28.56 A ATOM 2617 CA ALA 11 2.005 15.010 19.763 1.00 28.78 A ATOM 2620 O ALA 11 0.157 16.061 20.835 1.00 32.69 A ATOM 2675 O ILE 19 2.071 25.130 25.135 1.00 31.55 A ATOM 2760 CA LEU 31 −1.193 18.914 22.240 1.00 34.62 A ATOM 2761 CB LEU 31 0.035 19.724 22.648 1.00 29.44 A ATOM 2762 CG LEU 31 0.742 20.483 21.537 1.00 26.01 A ATOM 2763 CD1 LEU 31 1.805 21.379 22.131 1.00 29.50 A ATOM 2765 C LEU 31 −1.528 17.926 23.348 1.00 35.56 A ATOM 2766 O LEU 31 −2.110 18.297 24.361 1.00 36.85 A ATOM 2767 N LEU 32 −1.159 16.669 23.148 1.00 37.12 A ATOM 2768 CA LEU 32 −1.396 15.618 24.132 1.00 39.24 A ATOM 2769 CB LEU 32 −1.482 14.277 23.414 1.00 37.00 A ATOM 2770 CG LEU 32 −2.552 14.127 22.336 1.00 38.26 A ATOM 2773 C LEU 32 −0.260 15.554 25.170 1.00 42.63 A ATOM 2774 O LEU 32 0.923 15.531 24.800 1.00 45.83 A ATOM 2775 N ALA 33 −0.602 15.521 26.458 1.00 44.75 A ATOM 2776 CA ALA 33 0.402 15.425 27.526 1.00 47.26 A ATOM 2777 CB ALA 33 1.311 16.647 27.514 1.00 45.99 A ATOM 2778 C ALA 33 −0.256 15.277 28.897 1.00 49.59 A ATOM 2779 O ALA 33 −1.460 15.514 29.031 1.00 53.59 A ATOM 2780 N HIS 34 0.524 14.857 29.899 1.00 50.40 A ATOM 2781 CA HIS 34 0.030 14.707 31.276 1.00 49.48 A ATOM 2782 CB HIS 34 1.118 14.095 32.172 1.00 52.23 A ATOM 2783 CG HIS 34 0.669 13.797 33.574 1.00 55.73 A ATOM 2784 CD2 HIS 34 1.269 14.028 34.768 1.00 55.33 A ATOM 2785 ND1 HIS 34 −0.512 13.144 33.862 1.00 56.32 A ATOM 2786 CE1 HIS 34 −0.617 12.983 35.170 1.00 55.92 A ATOM 2787 NE2 HIS 34 0.450 13.510 35.742 1.00 55.37 A ATOM 2788 C HIS 34 −0.375 16.084 31.825 1.00 48.04 A ATOM 2789 O HIS 34 −1.447 16.233 32.417 1.00 47.66 A ATOM 2790 N SER 35 0.513 17.064 31.655 1.00 45.72 A ATOM 2791 CA SER 35 0.302 18.443 32.088 1.00 42.28 A ATOM 2792 CB SER 35 1.655 19.103 32.385 1.00 41.47 A ATOM 2793 OG SER 35 2.417 19.299 31.196 1.00 40.82 A ATOM 2794 C SER 35 −0.366 19.143 30.911 1.00 41.34 A ATOM 2795 O SER 35 −0.996 18.487 30.084 1.00 41.92 A ATOM 2796 N ASP 36 −0.207 20.459 30.812 1.00 40.50 A ATOM 2797 CA ASP 36 −0.777 21.219 29.698 1.00 39.44 A ATOM 2798 CB ASP 36 −0.792 22.716 30.014 1.00 37.49 A ATOM 2799 CG ASP 36 0.576 23.253 30.347 1.00 37.91 A ATOM 2800 OD1 ASP 36 0.667 24.428 30.743 1.00 37.37 A ATOM 2801 OD2 ASP 36 1.569 22.500 30.237 1.00 39.99 A ATOM 2802 C ASP 36 −0.004 20.963 28.393 1.00 39.66 A ATOM 2803 O ASP 36 −0.342 21.522 27.346 1.00 40.47 A ATOM 2804 N GLY 37 1.066 20.167 28.484 1.00 38.52 A ATOM 2805 CA GLY 37 1.858 19.814 27.318 1.00 33.83 A ATOM 2806 C GLY 37 2.729 20.889 26.709 1.00 32.50 A ATOM 2807 O GLY 37 3.165 20.755 25.565 1.00 33.84 A ATOM 2808 N ASP 38 3.039 21.924 27.476 1.00 29.56 A ATOM 2809 CA ASP 38 3.871 23.012 26.987 1.00 28.09 A ATOM 2810 CB ASP 38 3.906 24.115 28.032 1.00 25.91 A ATOM 2811 CG ASP 38 4.404 25.415 27.486 1.00 27.62 A ATOM 2812 OD1 ASP 38 5.354 25.413 26.678 1.00 30.71 A ATOM 2814 C ASP 38 5.286 22.524 26.660 1.00 29.07 A ATOM 2815 O ASP 38 6.156 22.465 27.532 1.00 31.45 A ATOM 2816 N VAL 39 5.517 22.178 25.399 1.00 29.41 A ATOM 2817 CA VAL 39 6.813 21.664 24.952 1.00 28.18 A ATOM 2818 CB VAL 39 6.830 21.356 23.441 1.00 28.03 A ATOM 2819 CG1 VAL 39 7.820 20.262 23.154 1.00 26.99 A ATOM 2820 CG2 VAL 39 5.476 20.972 22.955 1.00 31.58 A ATOM 2821 C VAL 39 7.979 22.610 25.206 1.00 28.87 A ATOM 2822 O VAL 39 9.085 22.158 25.495 1.00 29.58 A ATOM 2823 N ALA 40 7.743 23.913 25.069 1.00 27.43 A ATOM 2824 CA ALA 40 8.793 24.906 25.255 1.00 26.33 A ATOM 2826 C ALA 40 9.256 25.033 26.696 1.00 27.55 A ATOM 2827 O ALA 40 10.452 25.112 26.964 1.00 30.12 A ATOM 2828 N LEU 41 8.315 25.073 27.631 1.00 28.00 A ATOM 2829 CA LEU 41 8.686 25.204 29.028 1.00 25.15 A ATOM 2830 CB LEU 41 7.519 25.715 29.863 1.00 24.20 A ATOM 2834 C LEU 41 9.281 23.923 29.596 1.00 26.22 A ATOM 2835 O LEU 41 10.148 23.986 30.470 1.00 27.34 A ATOM 2836 N HIS 42 8.856 22.768 29.084 1.00 25.42 A ATOM 2837 CA HIS 42 9.423 21.496 29.538 1.00 25.30 A ATOM 2838 CB HIS 42 8.715 20.303 28.915 1.00 23.59 A ATOM 2839 CG HIS 42 7.323 20.087 29.418 1.00 23.47 A ATOM 2840 CD2 HIS 42 6.586 20.777 30.321 1.00 23.78 A ATOM 2841 ND1 HIS 42 6.524 19.052 28.975 1.00 25.59 A ATOM 2842 CE1 HIS 42 5.352 19.121 29.586 1.00 24.57 A ATOM 2843 NE2 HIS 42 5.365 20.156 30.407 1.00 21.77 A ATOM 2844 C HIS 42 10.886 21.460 29.116 1.00 26.73 A ATOM 2845 O HIS 42 11.767 21.210 29.929 1.00 29.62 A ATOM 2846 N ALA 43 11.149 21.743 27.846 1.00 26.96 A ATOM 2847 CA ALA 43 12.516 21.750 27.352 1.00 25.91 A ATOM 2848 CB ALA 43 12.540 22.094 25.895 1.00 22.86 A ATOM 2849 C ALA 43 13.336 22.755 28.159 1.00 27.38 A ATOM 2850 O ALA 43 14.436 22.438 28.619 1.00 29.77 A ATOM 2851 N LEU 44 12.784 23.944 28.382 1.00 26.03 A ATOM 2859 N THR 45 12.825 23.795 31.189 1.00 30.23 A ATOM 2860 CA THR 45 12.993 23.258 32.533 1.00 30.10 A ATOM 2861 CB THR 45 11.680 22.616 33.023 1.00 30.18 A ATOM 2862 OG1 THR 45 10.610 23.557 32.858 1.00 29.12 A ATOM 2863 CG2 THR 45 11.783 22.218 34.497 1.00 29.79 A ATOM 2864 C THR 45 14.140 22.241 32.596 1.00 30.61 A ATOM 2865 O THR 45 14.969 22.292 33.507 1.00 32.51 A ATOM 2866 N ASP 46 14.202 21.332 31.631 1.00 28.53 A ATOM 2867 CA ASP 46 15.264 20.340 31.599 1.00 27.70 A ATOM 2868 CB ASP 46 15.056 19.374 30.437 1.00 31.90 A ATOM 2869 CG ASP 46 14.247 18.164 30.824 1.00 33.90 A ATOM 2870 OD1 ASP 46 13.982 17.313 29.942 1.00 34.98 A ATOM 2871 OD2 ASP 46 13.888 18.050 32.010 1.00 32.31 A ATOM 2889 CB LEU 49 16.598 20.330 35.847 1.00 26.37 A ATOM 2890 CG LEU 49 15.281 20.770 36.482 1.00 26.75 A ATOM 2891 CD1 LEU 49 14.187 19.720 36.320 1.00 24.67 A ATOM 2920 C LEU 54 18.424 17.133 38.584 1.00 31.59 A ATOM 2921 O LEU 54 17.373 16.711 39.063 1.00 34.28 A ATOM 2922 N GLY 55 18.916 16.673 37.444 1.00 32.54 A ATOM 2923 CA GLY 55 18.215 15.644 36.708 1.00 32.79 A ATOM 2924 C GLY 55 17.378 16.161 35.574 1.00 35.07 A ATOM 2925 O GLY 55 17.891 16.811 34.658 1.00 34.84 A ATOM 2926 N ASP 56 16.093 15.832 35.617 1.00 36.63 A ATOM 2927 CA ASP 56 15.166 16.264 34.592 1.00 37.80 A ATOM 2928 CB ASP 56 15.212 15.330 33.369 1.00 37.51 A ATOM 2929 CG ASP 56 14.741 13.918 33.671 1.00 36.92 A ATOM 2930 OD1 ASP 56 13.770 13.760 34.433 1.00 35.45 A ATOM 2931 OD2 ASP 56 15.328 12.956 33.122 1.00 38.80 A ATOM 2932 C ASP 56 13.752 16.394 35.161 1.00 38.48 A ATOM 2933 O ASP 56 13.478 15.937 36.277 1.00 38.67 A ATOM 2934 N ILE 57 12.862 16.968 34.354 1.00 38.06 A ATOM 2935 CA ILE 57 11.473 17.232 34.709 1.00 36.63 A ATOM 2936 CB ILE 57 10.744 17.987 33.550 1.00 33.47 A ATOM 2937 CG2 ILE 57 10.316 17.035 32.445 1.00 31.29 A ATOM 2938 CG1 ILE 57 9.516 18.709 34.068 1.00 31.65 A ATOM 2939 CD1 ILE 57 8.865 19.543 33.014 1.00 32.03 A ATOM 2940 C ILE 57 10.683 16.007 35.148 1.00 38.59 A ATOM 2941 O ILE 57 9.933 16.077 36.115 1.00 39.40 A ATOM 2942 N GLY 58 10.886 14.876 34.480 1.00 40.97 A ATOM 2943 CA GLY 58 10.158 13.672 34.835 1.00 43.78 A ATOM 2944 C GLY 58 10.533 13.143 36.205 1.00 46.85 A ATOM 2945 O GLY 58 9.703 12.591 36.926 1.00 48.60 A ATOM 2946 N LYS 59 11.793 13.325 36.568 1.00 49.62 A ATOM 2947 CA LYS 59 12.309 12.870 37.850 1.00 51.87 A ATOM 2948 CB LYS 59 13.826 13.018 37.852 1.00 53.55 A ATOM 2949 CG LYS 59 14.516 12.534 39.086 1.00 56.93 A ATOM 2950 CD LYS 59 15.859 13.206 39.156 1.00 60.39 A ATOM 2951 CE LYS 59 16.653 12.776 40.366 1.00 62.70 A ATOM 2952 NZ LYS 59 17.878 13.622 40.468 1.00 67.42 A ATOM 2953 C LYS 59 11.690 13.660 39.007 1.00 52.21 A ATOM 2959 O LYS 59 11.385 13.094 40.054 1.00 53.64 A ATOM 2955 N LEU 60 11.529 14.968 38.815 1.00 51.56 A ATOM 2956 CA LEU 60 10.938 15.852 39.823 1.00 50.00 A ATOM 2957 CB LEU 60 11.437 17.286 39.640 1.00 49.26 A ATOM 2958 CG LEU 60 12.752 17.734 40.269 1.00 51.25 A ATOM 2959 CD1 LEU 60 13.946 16.954 39.719 1.00 51.11 A ATOM 2960 CD2 LEU 60 12.898 19.226 40.014 1.00 51.47 A ATOM 2961 C LEU 60 9.403 15.882 39.821 1.00 49.29 A ATOM 2962 O LEU 60 8.787 16.098 40.864 1.00 49.22 A ATOM 2963 N PHE 61 8.791 15.735 38.649 1.00 48.60 A ATOM 2964 CA PHE 61 7.338 15.771 38.537 1.00 48.74 A ATOM 2965 CB PHE 61 6.882 17.114 37.934 1.00 46.51 A ATOM 2966 CG PHE 61 7.650 18.314 38.447 1.00 45.75 A ATOM 2967 CD1 PHE 61 7.583 18.690 39.783 1.00 43.79 A ATOM 2968 CD2 PHE 61 8.474 19.045 37.592 1.00 45.32 A ATOM 2969 CE1 PHE 61 8.330 19.772 40.261 1.00 43.44 A ATOM 2970 CE2 PHE 61 9.224 20.129 38.063 1.00 44.22 A ATOM 2971 CZ PHE 61 9.152 20.490 39.400 1.00 43.06 A ATOM 2972 C PHE 61 6.851 14.603 37.669 1.00 50.87 A ATOM 2973 O PHE 61 6.485 14.787 36.517 1.00 51.44 A ATOM 2974 N PRO 62 6.797 13.390 38.241 1.00 53.60 A ATOM 2975 CD PRO 62 7.179 13.137 39.641 1.00 54.38 A ATOM 2976 CA PRO 62 6.372 12.139 37.600 1.00 56.25 A ATOM 2977 CB PRO 62 6.334 11.167 38.775 1.00 55.31 A ATOM 2978 CG PRO 62 7.434 11.656 39.641 1.00 53.95 A ATOM 2979 C PRO 62 5.045 12.107 36.827 1.00 59.40 A ATOM 2980 O PRO 62 4.006 12.545 37.326 1.00 59.70 A ATOM 2981 N ASP 63 5.095 11.501 35.639 1.00 63.52 A ATOM 2982 CA ASP 63 3.942 11.320 34.746 1.00 67.07 A ATOM 2983 CB ASP 63 4.357 10.503 33.513 1.00 70.08 A ATOM 2984 CG ASP 63 4.730 11.372 32.325 1.00 75.30 A ATOM 2985 OD1 ASP 63 5.113 12.548 32.525 1.00 79.11 A ATOM 2986 OD2 ASP 63 4.632 10.879 31.178 1.00 76.30 A ATOM 2987 C ASP 63 2.836 10.551 35.449 1.00 68.14 A ATOM 2988 O ASP 63 1.655 10.678 35.116 1.00 68.67 A ATOM 2989 N THR 64 3.250 9.701 36.379 1.00 69.64 A ATOM 2990 CA THR 64 2.350 8.862 37.158 1.00 71.34 A ATOM 2991 CB THR 64 3.136 7.690 37.812 1.00 72.58 A ATOM 2992 OG1 THR 64 4.304 8.192 38.483 1.00 73.91 A ATOM 2993 CG2 THR 64 3.568 6.683 36.749 1.00 73.09 A ATOM 2994 C THR 64 1.571 9.635 38.228 1.00 70.96 A ATOM 2995 O THR 64 0.366 9.427 38.404 1.00 72.17 A ATOM 2996 N ASP 65 2.260 10.536 38.922 1.00 69.78 A ATOM 2997 CA ASP 65 1.647 11.333 39.969 1.00 67.92 A ATOM 2998 CB ASP 65 2.697 12.216 40.630 1.00 68.89 A ATOM 2999 CG ASP 65 2.212 12.836 41.923 1.00 70.13 A ATOM 3000 OD1 ASP 65 0.994 13.069 42.064 1.00 71.39 A ATOM 3001 OD2 ASP 65 3.057 13.091 42.807 1.00 71.48 A ATOM 3002 C ASP 65 0.525 12.182 39.381 1.00 67.48 A ATOM 3003 O ASP 65 0.766 13.103 38.591 1.00 65.87 A ATOM 3004 N PRO 66 −0.725 11.876 39.764 1.00 68.09 A ATOM 3005 CD PRO 66 −1.038 10.836 40.762 1.00 69.04 A ATOM 3006 CA PRO 66 −1.952 12.553 39.325 1.00 68.48 A ATOM 3007 CB PRO 66 −3.051 11.725 39.990 1.00 68.61 A ATOM 3008 CG PRO 66 −2.398 11.265 41.254 1.00 69.34 A ATOM 3009 C PRO 66 −2.031 14.026 39.728 1.00 68.29 A ATOM 3010 O PRO 66 −2.894 14.769 39.246 1.00 68.55 A ATOM 3011 N ALA 67 −1.126 14.446 40.603 1.00 67.34 A ATOM 3012 CA ALA 67 −1.079 15.828 41.053 1.00 67.20 A ATOM 3013 CB ALA 67 −0.128 15.949 42.227 1.00 68.19 A ATOM 3014 C ALA 67 −0.623 16.744 39.912 1.00 66.93 A ATOM 3015 O ALA 67 −0.897 17.950 39.903 1.00 67.19 A ATOM 3016 N PHE 68 0.065 16.157 38.941 1.00 65.52 A ATOM 3017 CA PHE 68 0.572 16.916 37.814 1.00 63.77 A ATOM 3018 CB PHE 68 1.995 16.458 37.504 1.00 61.81 A ATOM 3019 CG PHE 68 2.851 16.310 38.725 1.00 59.89 A ATOM 3020 CD1 PHE 68 3.478 15.106 39.008 1.00 59.01 A ATOM 3021 CD2 PHE 68 3.014 17.372 39.607 1.00 58.70 A ATOM 3022 CE1 PHE 68 4.257 14.962 40.153 1.00 57.86 A ATOM 3023 CE2 PHE 68 3.790 17.236 40.753 1.00 57.41 A ATOM 3024 CZ PHE 68 4.413 16.029 41.026 1.00 57.49 A ATOM 3025 C PHE 68 −0.304 16.813 36.574 1.00 63.76 A ATOM 3026 O PHE 68 0.142 17.152 35.475 1.00 64.40 A ATOM 3027 N LYS 69 −1.534 16.329 36.725 1.00 63.50 A ATOM 3028 CA LYS 69 −2.409 16.219 35.565 1.00 65.34 A ATOM 3029 CB LYS 69 −3.482 15.153 35.741 1.00 67.60 A ATOM 3030 CG LYS 69 −4.252 14.950 34.446 1.00 72.47 A ATOM 3031 CD LYS 69 −5.478 14.094 34.620 1.00 78.38 A ATOM 3034 C LYS 69 −3.070 17.554 35.232 1.00 64.26 A ATOM 3035 O LYS 69 −3.791 18.122 36.054 1.00 65.40 A ATOM 3036 N GLY 70 −2.855 18.018 34.003 1.00 61.40 A ATOM 3037 CA GLY 70 −3.399 19.288 33.569 1.00 57.42 A ATOM 3038 C GLY 70 −2.577 20.415 34.166 1.00 55.41 A ATOM 3039 O GLY 70 −2.903 21.587 33.983 1.00 56.80 A ATOM 3040 N ALA 71 −1.480 20.055 34.833 1.00 52.44 A ATOM 3041 CA ALA 71 −0.595 21.015 35.491 1.00 50.60 A ATOM 3042 CB ALA 71 0.616 20.289 36.108 1.00 47.83 A ATOM 3043 C ALA 71 −0.125 22.159 34.587 1.00 49.05 A ATOM 3044 O ALA 71 0.074 21.980 33.379 1.00 50.42 A ATOM 3045 N ASP 72 0.017 23.335 35.187 1.00 44.70 A ATOM 3046 CA ASP 72 0.475 24.524 34.497 1.00 39.54 A ATOM 3051 C ASP 72 1.990 24.363 34.434 1.00 38.34 A ATOM 3052 O ASP 72 2.664 24.429 35.464 1.00 39.34 A ATOM 3053 N SER 73 2.537 24.143 33.242 1.00 34.94 A ATOM 3054 CA SER 73 3.978 23.981 33.111 1.00 31.43 A ATOM 3055 CB SER 73 4.368 23.704 31.667 1.00 30.77 A ATOM 3056 OG SER 73 3.937 22.413 31.269 1.00 28.57 A ATOM 3057 C SER 73 4.777 25.150 33.681 1.00 31.01 A ATOM 3058 O SER 73 5.972 25.014 33.953 1.00 31.19 A ATOM 3059 N ARG 74 4.133 26.301 33.850 1.00 30.67 A ATOM 3070 N GLU 75 3.997 26.475 36.510 1.00 36.19 A ATOM 3077 C GLU 75 5.281 25.211 38.110 1.00 38.61 A ATOM 3079 N LEU 76 5.443 24.271 37.182 1.00 36.17 A ATOM 3080 CA LEU 76 6.555 23.330 37.230 1.00 33.67 A ATOM 3081 CB LEU 76 6.384 22.231 36.181 1.00 35.59 A ATOM 3082 CG LEU 76 5.142 21.335 36.255 1.00 36.44 A ATOM 3083 CD1 LEU 76 5.262 20.221 35.219 1.00 35.97 A ATOM 3084 CD2 LEU 76 5.017 20.738 37.649 1.00 37.62 A ATOM 3085 C LEU 76 7.875 24.054 36.997 1.00 33.45 A ATOM 3086 O LEU 76 8.893 23.716 37.602 1.00 34.12 A ATOM 3087 N LEU 77 7.868 25.041 36.108 1.00 31.70 A ATOM 3088 CA LEU 77 9.077 25.794 35.831 1.00 31.76 A ATOM 3089 CB LEU 77 8.850 26.770 34.677 1.00 29.77 A ATOM 3117 CB ALA 80 12.225 23.224 37.937 1.00 34.83 A ATOM 3630 O ILE 146 6.933 18.806 19.846 1.00 27.98 A ATOM 3638 CB CYS 148 10.647 22.841 22.206 1.00 26.89 A ATOM 3641 O CYS 148 13.051 20.756 22.557 1.00 26.97 A ATOM 3692 N1 CMP 669 12.364 8.686 30.549 1.00 38.40 A ATOM 3693 C2 CMP 669 13.280 7.627 30.697 1.00 35.68 A ATOM 3694 N3 CMP 669 13.732 6.891 29.641 1.00 33.85 A ATOM 3695 C4 CMP 669 13.299 7.163 28.402 1.00 31.30 A ATOM 3696 C5 CMP 669 12.400 8.196 28.191 1.00 31.13 A ATOM 3697 C6 CMP 669 11.968 8.922 29.286 1.00 34.57 A ATOM 3698 O2 CMP 669 13.740 7.284 31.799 1.00 36.82 A ATOM 3699 N4 CMP 669 13.748 6.423 27.394 1.00 29.67 A ATOM 3700 C1* CMP 669 12.050 9.234 31.805 1.00 42.58 A ATOM 3701 C2* CMP 669 12.970 10.380 31.568 1.00 47.77 A ATOM 3702 O2* CMP 669 14.186 10.165 32.303 1.00 51.39 A ATOM 3703 C3* CMP 669 12.165 11.581 32.008 1.00 46.95 A ATOM 3704 C4* CMP 669 10.704 11.109 32.098 1.00 46.43 A ATOM 3705 O4* CMP 669 10.761 9.730 31.773 1.00 44.13 A ATOM 3706 O3* CMP 669 12.497 11.914 33.315 1.00 47.32 A ATOM 3707 C5* CMP 669 10.034 11.944 31.083 1.00 45.34 A ATOM 3708 O5* CMP 669 9.238 11.092 30.258 1.00 50.10 A ATOM 3709 PA CMP 669 8.560 11.617 28.833 1.00 50.19 A ATOM 3710 O1A CMP 669 9.312 10.986 27.655 1.00 52.54 A ATOM 3711 O2A CMP 669 7.095 11.145 28.834 1.00 52.90 A ATOM 3712 O3A CMP 669 8.646 13.284 28.723 1.00 55.89 A ATOM 3713 ZN ZN 300 6.895 17.558 27.745 1.00 36.09 A ATOM 3714 C4 CDI 421 4.344 16.179 34.225 1.00 47.78 A ATOM 3715 C3 CDI 421 5.368 16.103 33.048 1.00 48.15 A ATOM 3716 OB4 CDI 421 4.735 15.382 31.950 1.00 48.37 A ATOM 3717 PB CDI 421 4.134 15.625 30.460 1.00 50.49 A ATOM 3718 OB2 CDI 421 3.563 14.275 29.852 1.00 48.89 A ATOM 3719 OB3 CDI 421 2.987 16.756 30.457 1.00 45.72 A ATOM 3720 PA CDI 421 6.563 14.965 29.544 1.00 41.22 A ATOM 3721 OA3 CDI 421 7.209 14.553 30.965 1.00 46.68 A ATOM 3722 OA1 CDI 421 6.256 13.700 28.652 1.00 42.46 A ATOM 3723 OA2 CDI 421 7.472 15.975 28.721 1.00 36.91 A ATOM 3724 C1 CDI 421 7.707 15.145 32.203 1.00 47.75 A ATOM 3725 C2 CDI 421 6.663 15.276 33.377 1.00 47.14 A ATOM 3726 O1 CDI 421 7.389 15.876 34.454 1.00 50.89 A ATOM 3727 C5 CDI 421 5.753 17.558 32.653 1.00 46.72 A ATOM 3728 O2 CDI 421 3.953 14.865 34.645 1.00 48.42 A ATOM 3729 OB1 CDI 421 5.246 15.693 29.403 1.00 49.24 A ATOM 3731 OHH SOL 501 7.989 13.687 25.725 1.00 39.44 A ATOM 3732 OHH SOL 502 2.340 26.621 30.165 1.00 35.30 A ATOM 3733 OHH SOL 504 7.613 23.232 32.682 1.00 33.61 A ATOM 3734 OHH SOL 506 12.781 14.480 30.595 1.00 32.91 A ATOM 3735 OHH SOL 507 10.502 15.417 28.587 1.00 36.64 A ATOM 3738 OHH SOL 511 11.843 17.796 28.161 1.00 32.41 A ATOM 3739 OHH SOL 512 2.498 14.032 23.548 1.00 35.90 A ATOM 3747 OHH SOL 520 1.304 21.687 39.021 1.00 65.80 A ATOM 3753 OHH SOL 527 −0.048 22.788 25.120 1.00 48.13 A ATOM 3757 OHH SOL 531 3.365 13.208 27.540 1.00 44.73 A ATOM 3764 OHH SOL 539 6.906 18.915 43.372 1.00 66.68 A ATOM 3774 OHH SOL 551 −3.291 24.034 33.005 1.00 75.47 A ATOM 3776 OHH SOL 555 10.474 9.846 38.866 1.00 75.90 A ATOM 3782 OHH SOL 563 4.170 9.305 41.251 1.00 66.69 A ATOM 3794 OHH SOL 583 15.433 16.973 27.839 1.00 37.18 A ATOM 3797 OHH SOL 586 1.956 11.593 30.373 1.00 74.17 A

[0233] Annex 1: Coordinates of structure cyt ATOM 1 CB MET 1 29.965 34.378 29.582 1.00 64.68 A ATOM 2 CG MET 1 31.136 34.198 28.685 1.00 74.36 A ATOM 3 SD MET 1 32.101 32.841 29.285 1.00 88.97 A ATOM 4 CE MET 1 33.613 33.734 29.803 1.00 89.11 A ATOM 5 C MET 1 27.684 34.972 28.857 1.00 57.18 A ATOM 6 O MET 1 26.930 34.692 29.780 1.00 58.31 A ATOM 7 HT1 MET 1 28.597 36.131 30.990 0.00 0.00 A ATOM 8 HT2 MET 1 28.453 37.366 29.854 0.00 0.00 A ATOM 9 N MET 1 29.061 36.593 30.179 1.00 61.29 A ATOM 10 HT3 MET 1 30.019 36.903 30.418 0.00 0.00 A ATOM 11 CA MET 1 29.073 35.515 29.140 1.00 60.77 A ATOM 12 N ARG 2 27.347 34.803 27.588 1.00 53.30 A ATOM 13 H ARG 2 27.973 34.938 26.848 0.00 0.00 A ATOM 14 CA ARG 2 26.029 34.309 27.242 1.00 50.95 A ATOM 15 CB ARG 2 25.183 35.452 26.700 1.00 49.61 A ATOM 16 CG ARG 2 24.881 36.448 27.799 1.00 51.88 A ATOM 17 CD ARG 2 24.315 37.733 27.283 1.00 52.99 A ATOM 18 NE ARG 2 23.042 37.514 26.630 1.00 56.08 A ATOM 19 HE ARG 2 23.081 37.048 25.780 0.00 0.00 A ATOM 20 CZ ARG 2 21.859 37.849 27.138 1.00 58.76 A ATOM 21 NH1 ARG 2 20.766 37.595 26.433 1.00 61.54 A ATOM 22 HH11 ARG 2 20.824 37.136 25.545 0.00 0.00 A ATOM 23 HH12 ARG 2 19.859 37.847 26.768 0.00 0.00 A ATOM 24 NH2 ARG 2 21.761 38.387 28.354 1.00 58.40 A ATOM 25 HH21 ARG 2 22.536 38.550 28.960 0.00 0.00 A ATOM 26 HH22 ARG 2 20.854 38.651 28.733 0.00 0.00 A ATOM 27 C ARG 2 26.075 33.129 26.296 1.00 49.62 A ATOM 28 O ARG 2 27.010 32.993 25.513 1.00 50.93 A ATOM 29 N ILE 3 25.069 32.268 26.383 1.00 47.94 A ATOM 30 H ILE 3 24.290 32.466 26.945 0.00 0.00 A ATOM 31 CA ILE 3 25.010 31.072 25.558 1.00 47.03 A ATOM 32 CB ILE 3 24.781 29.844 26.443 1.00 47.80 A ATOM 33 CG2 ILE 3 23.443 29.944 27.139 1.00 46.70 A ATOM 34 CG1 ILE 3 24.830 28.568 25.617 1.00 48.83 A ATOM 35 CD1 ILE 3 24.545 27.340 26.444 1.00 50.51 A ATOM 36 C ILE 3 23.885 31.163 24.549 1.00 45.56 A ATOM 37 O ILE 3 22.860 31.759 24.824 1.00 45.92 A ATOM 38 N GLY 4 24.062 30.565 23.385 1.00 44.38 A ATOM 39 H GLY 4 24.882 30.070 23.188 0.00 0.00 A ATOM 40 CA GLY 4 23.007 30.618 22.395 1.00 43.98 A ATOM 41 C GLY 4 22.856 29.286 21.702 1.00 42.90 A ATOM 42 O GLY 4 23.818 28.519 21.624 1.00 45.40 A ATOM 43 N HIS 5 21.656 28.989 21.219 1.00 40.24 A ATOM 44 H HIS 5 20.959 29.642 21.312 0.00 0.00 A ATOM 45 CA HIS 5 21.406 27.740 20.518 1.00 39.60 A ATOM 46 CB HIS 5 20.586 26.772 21.354 1.00 38.24 A ATOM 47 CG HIS 5 20.199 25.530 20.615 1.00 38.16 A ATOM 48 CD2 HIS 5 20.874 24.374 20.392 1.00 37.49 A ATOM 49 ND1 HIS 5 18.986 25.395 19.975 1.00 37.88 A ATOM 50 HD1 HIS 5 18.239 26.037 19.949 0.00 0.00 A ATOM 51 CE1 HIS 5 18.928 24.209 19.391 1.00 39.53 A ATOM 52 NE2 HIS 5 20.059 23.570 19.631 1.00 37.92 A ATOM 53 HE2 HIS 5 20.166 22.615 19.382 0.00 0.00 A ATOM 54 C HIS 5 20.652 27.972 19.239 1.00 40.41 A ATOM 55 O HIS 5 19.642 28.680 19.231 1.00 41.83 A ATOM 56 N GLY 6 21.088 27.293 18.165 1.00 39.46 A ATOM 57 H GLY 6 21.862 26.695 18.251 0.00 0.00 A ATOM 58 CA GLY 6 20.434 27.413 16.899 1.00 40.41 A ATOM 59 C GLY 6 20.152 26.043 16.314 1.00 40.56 A ATOM 60 O GLY 6 20.753 25.046 16.745 1.00 41.32 A ATOM 61 N PHE 7 19.234 25.991 15.352 1.00 38.82 A ATOM 62 H PHE 7 18.775 26.805 15.036 0.00 0.00 A ATOM 63 CA PHE 7 18.873 24.745 14.694 1.00 38.23 A ATOM 64 CB PHE 7 17.943 23.944 15.580 1.00 37.28 A ATOM 65 CG PHE 7 17.391 22.732 14.922 1.00 35.86 A ATOM 66 CD1 PHE 7 17.992 21.508 15.093 1.00 35.35 A ATOM 67 CD2 PHE 7 16.275 22.815 14.115 1.00 39.42 A ATOM 68 CE1 PHE 7 17.495 20.377 14.468 1.00 35.48 A ATOM 69 CE2 PHE 7 15.773 21.685 13.483 1.00 40.67 A ATOM 70 CZ PHE 7 16.389 20.463 13.662 1.00 35.86 A ATOM 71 C PHE 7 18.159 25.058 13.400 1.00 39.38 A ATOM 72 O PHE 7 17.287 25.924 13.391 1.00 41.84 A ATOM 73 N ASP 8 18.476 24.319 12.338 1.00 38.56 A ATOM 74 H ASP 8 19.154 23.613 12.408 0.00 0.00 A ATOM 75 CA ASP 8 17.849 24.542 11.042 1.00 39.61 A ATOM 76 CB ASP 8 18.566 25.681 10.325 1.00 41.99 A ATOM 77 CG ASP 8 17.855 26.120 9.060 1.00 45.27 A ATOM 78 OD1 ASP 8 18.545 26.556 8.114 1.00 49.59 A ATOM 79 OD2 ASP 8 16.612 26.035 8.999 1.00 48.12 A ATOM 80 C ASP 8 17.806 23.284 10.155 1.00 40.21 A ATOM 81 O ASP 8 18.629 22.379 10.306 1.00 42.80 A ATOM 82 N VAL 9 16.844 23.231 9.235 1.00 38.60 A ATOM 83 H VAL 9 16.234 24.001 9.146 0.00 0.00 A ATOM 84 CA VAL 9 16.663 22.099 8.328 1.00 35.92 A ATOM 85 CB VAL 9 15.511 21.215 8.823 1.00 34.35 A ATOM 86 CG1 VAL 9 15.135 20.174 7.801 1.00 32.85 A ATOM 87 CG2 VAL 9 15.893 20.557 10.102 1.00 35.09 A ATOM 88 C VAL 9 16.283 22.619 6.946 1.00 37.41 A ATOM 89 O VAL 9 15.680 23.680 6.829 1.00 40.43 A ATOM 90 N HIS 10 16.690 21.920 5.895 1.00 38.39 A ATOM 91 H HIS 10 17.238 21.115 6.045 0.00 0.00 A ATOM 92 CA HIS 10 16.340 22.302 4.522 1.00 39.79 A ATOM 93 CB HIS 10 17.366 23.252 3.903 1.00 41.27 A ATOM 94 CG HIS 10 17.242 24.662 4.387 1.00 44.65 A ATOM 95 CD2 HIS 10 17.930 25.350 5.331 1.00 47.80 A ATOM 96 ND1 HIS 10 16.263 25.514 3.934 1.00 45.71 A ATOM 97 HD1 HIS 10 15.546 25.296 3.283 0.00 0.00 A ATOM 98 CE1 HIS 10 16.348 26.665 4.583 1.00 50.22 A ATOM 99 NE2 HIS 10 17.352 26.594 5.439 1.00 50.26 A ATOM 100 C HIS 10 16.191 21.029 3.699 1.00 39.71 A ATOM 101 O HIS 10 16.893 20.045 3.926 1.00 40.23 A ATOM 102 N ALA 11 15.212 21.017 2.808 1.00 39.52 A ATOM 103 H ALA 11 14.643 21.803 2.692 0.00 0.00 A ATOM 104 CA ALA 11 14.957 19.842 1.996 1.00 38.91 A ATOM 105 CB ALA 11 13.493 19.792 1.634 1.00 42.30 A ATOM 106 C ALA 11 15.806 19.823 0.738 1.00 39.34 A ATOM 107 O ALA 11 16.217 20.869 0.246 1.00 40.69 A ATOM 108 N PHE 12 16.103 18.634 0.237 1.00 39.12 A ATOM 109 H PHE 12 15.759 17.820 0.667 0.00 0.00 A ATOM 110 CA PHE 12 16.887 18.521 −0.980 1.00 38.55 A ATOM 111 CB PHE 12 17.466 17.118 −1.120 1.00 36.90 A ATOM 112 CG PHE 12 18.730 16.898 −0.346 1.00 35.38 A ATOM 113 CD1 PHE 12 19.828 17.725 −0.533 1.00 35.26 A ATOM 114 CD2 PHE 12 18.834 15.847 0.547 1.00 33.72 A ATOM 115 CE1 PHE 12 21.011 17.505 0.157 1.00 33.59 A ATOM 116 CE2 PHE 12 20.017 15.622 1.239 1.00 34.13 A ATOM 117 CZ PHE 12 21.106 16.455 1.040 1.00 32.93 A ATOM 118 C PHE 12 15.960 18.810 −2.153 1.00 41.15 A ATOM 119 O PHE 12 14.762 18.528 −2.095 1.00 40.65 A ATOM 120 N GLY 13 16.507 19.391 −3.209 1.00 44.54 A ATOM 121 H GLY 13 17.447 19.633 −3.235 0.00 0.00 A ATOM 122 CA GLY 13 15.703 19.700 −4.373 1.00 49.82 A ATOM 123 C GLY 13 16.545 20.250 −5.504 1.00 54.70 A ATOM 124 O GLY 13 17.481 21.031 −5.288 1.00 56.79 A ATOM 125 N GLY 14 16.224 19.827 −6.719 1.00 57.42 A ATOM 126 H GLY 14 15.516 19.166 −6.832 0.00 0.00 A ATOM 127 CA GLY 14 16.960 20.299 −7.875 1.00 62.89 A ATOM 128 C GLY 14 18.310 19.636 −7.970 1.00 65.94 A ATOM 129 O GLY 14 18.569 18.639 −7.287 1.00 66.52 A ATOM 130 N GLU 15 19.152 20.157 −8.851 1.00 68.38 A ATOM 131 H GLU 15 18.900 20.920 −9.398 0.00 0.00 A ATOM 132 CA GLU 15 20.489 19.611 −9.016 1.00 70.78 A ATOM 133 CB GLU 15 21.019 19.896 −10.432 1.00 77.17 A ATOM 134 CG GLU 15 20.228 19.239 −11.555 1.00 85.74 A ATOM 135 CD GLU 15 20.150 17.724 −11.400 1.00 92.79 A ATOM 136 OE1 GLU 15 19.073 17.220 −10.992 1.00 95.97 A ATOM 137 OE2 GLU 15 21.167 17.042 −11.679 1.00 96.24 A ATOM 138 C GLU 15 21.376 20.292 −7.982 1.00 68.23 A ATOM 139 O GLU 15 21.019 21.364 −7.470 1.00 68.59 A ATOM 140 N GLY 16 22.492 19.649 −7.642 1.00 64.65 A ATOM 141 H GLY 16 22.664 18.770 −8.049 0.00 0.00 A ATOM 142 CA GLY 16 23.426 20.229 −6.690 1.00 59.66 A ATOM 143 C GLY 16 24.219 21.346 −7.350 1.00 55.53 A ATOM 144 O GLY 16 23.856 21.785 −8.439 1.00 56.39 A ATOM 145 N CPR 17 25.310 21.825 −6.741 1.00 50.93 A ATOM 146 CD CPR 17 25.977 22.957 −7.401 1.00 48.91 A ATOM 147 CA CPR 17 25.979 21.507 −5.487 1.00 48.65 A ATOM 148 CB CPR 17 27.343 22.123 −5.701 1.00 49.62 A ATOM 149 CG CPR 17 26.978 23.400 −6.368 1.00 48.24 A ATOM 150 C CPR 17 25.259 22.227 −4.364 1.00 47.36 A ATOM 151 O CPR 17 24.449 23.121 −4.606 1.00 52.02 A ATOM 152 N ILE 18 25.551 21.845 −3.135 1.00 42.30 A ATOM 153 H ILE 18 26.232 21.163 −2.972 0.00 0.00 A ATOM 154 CA ILE 18 24.912 22.478 −2.017 1.00 37.54 A ATOM 155 CB ILE 18 24.435 21.444 −0.964 1.00 37.61 A ATOM 156 CG2 ILE 18 23.499 20.441 −1.600 1.00 39.88 A ATOM 157 CG1 ILE 18 25.597 20.671 −0.356 1.00 37.39 A ATOM 158 CD1 ILE 18 25.131 19.646 0.680 1.00 36.52 A ATOM 159 C ILE 18 25.929 23.412 −1.425 1.00 36.81 A ATOM 160 O ILE 18 27.103 23.352 −1.778 1.00 37.64 A ATOM 161 N ILE 19 25.471 24.310 −0.566 1.00 35.94 A ATOM 162 H ILE 19 24.519 24.361 −0.340 0.00 0.00 A ATOM 163 CA ILE 19 26.357 25.243 0.089 1.00 33.87 A ATOM 164 CB ILE 19 25.968 26.649 −0.216 1.00 31.80 A ATOM 165 CG2 ILE 19 27.044 27.563 0.242 1.00 32.88 A ATOM 166 CG1 ILE 19 25.762 26.824 −1.706 1.00 34.76 A ATOM 167 CD1 ILE 19 26.990 26.618 −2.503 1.00 39.21 A ATOM 168 C ILE 19 26.159 25.047 1.577 1.00 36.22 A ATOM 169 O ILE 19 25.058 25.267 2.078 1.00 39.60 A ATOM 170 N ILE 20 27.207 24.611 2.271 1.00 35.58 A ATOM 171 H ILE 20 28.062 24.475 1.807 0.00 0.00 A ATOM 172 CA ILE 20 27.158 24.372 3.707 1.00 33.46 A ATOM 173 CB ILE 20 27.210 22.868 4.018 1.00 32.42 A ATOM 174 CG2 ILE 20 27.117 22.649 5.501 1.00 32.88 A ATOM 175 CG1 ILE 20 26.061 22.124 3.335 1.00 33.43 A ATOM 176 CD1 ILE 20 24.680 22.434 3.895 1.00 32.66 A ATOM 177 C ILE 20 28.376 25.011 4.362 1.00 35.25 A ATOM 178 O ILE 20 29.511 24.734 3.977 1.00 36.55 A ATOM 179 N GLY 21 28.150 25.848 5.366 1.00 35.43 A ATOM 180 H GLY 21 27.232 26.066 5.608 0.00 0.00 A ATOM 181 CA GLY 21 29.257 26.489 6.046 1.00 34.06 A ATOM 182 C GLY 21 30.033 27.334 5.069 1.00 34.09 A ATOM 183 O GLY 21 31.242 27.472 5.173 1.00 36.46 A ATOM 184 N GLY 22 29.342 27.848 4.071 1.00 34.29 A ATOM 185 H GLY 22 28.395 27.654 3.993 0.00 0.00 A ATOM 186 CA GLY 22 29.991 28.674 3.076 1.00 36.51 A ATOM 187 C GLY 22 30.633 27.912 1.930 1.00 37.87 A ATOM 188 O GLY 22 30.842 28.481 0.853 1.00 39.41 A ATOM 189 N VAL 23 30.922 26.628 2.128 1.00 36.95 A ATOM 190 H VAL 23 30.691 26.199 2.978 0.00 0.00 A ATOM 191 CA VAL 23 31.564 25.835 1.086 1.00 36.33 A ATOM 192 CB VAL 23 32.372 24.697 1.684 1.00 32.44 A ATOM 193 CG1 VAL 23 33.159 23.995 0.612 1.00 34.46 A ATOM 194 CG2 VAL 23 33.297 25.224 2.729 1.00 33.35 A ATOM 195 C VAL 23 30.594 25.247 0.076 1.00 38.63 A ATOM 196 O VAL 23 29.489 24.836 0.425 1.00 41.44 A ATOM 197 N ARG 24 31.012 25.220 −1.184 1.00 39.19 A ATOM 198 H ARG 24 31.882 25.577 −1.374 0.00 0.00 A ATOM 199 CA ARG 24 30.196 24.669 −2.252 1.00 38.82 A ATOM 200 CB ARG 24 30.529 25.351 −3.570 1.00 42.10 A ATOM 201 CG ARG 24 29.719 24.837 −4.741 1.00 52.55 A ATOM 202 CD ARG 24 30.257 25.344 −6.088 1.00 62.02 A ATOM 203 NE ARG 24 29.237 26.014 −6.902 1.00 68.86 A ATOM 204 HE ARG 24 28.880 26.835 −6.489 0.00 0.00 A ATOM 205 CZ ARG 24 28.812 25.588 −8.093. 1.00 73.18 A ATOM 206 NH1 ARG 24 27.885 26.291 −8.738 1.00 74.51 A ATOM 207 HH11 ARG 24 27.519 27.133 −8.327 0.00 0.00 A ATOM 208 HH12 ARG 24 27.516 26.040 −9.635 0.00 0.00 A ATOM 209 NH2 ARG 24 29.292 24.457 −8.632 1.00 74.42 A ATOM 210 HH21 ARG 24 29.979 23.922 −8.133 0.00 0.00 A ATOM 211 HH22 ARG 24 28.976 24.113 −9.517 0.00 0.00 A ATOM 212 C ARG 24 30.546 23.207 −2.336 1.00 36.82 A ATOM 213 O ARG 24 31.575 22.850 −2.897 1.00 40.97 A ATOM 214 N ILE 25 29.749 22.368 −1.703 1.00 34.88 A ATOM 215 H ILE 25 28.946 22.718 −1.258 0.00 0.00 A ATOM 216 CA ILE 25 30.006 20.939 −1.714 1.00 33.15 A ATOM 217 CB ILE 25 29.556 20.287 −0.422 1.00 30.96 A ATOM 218 CG2 ILE 25 29.756 18.814 −0.507 1.00 29.02 A ATOM 219 CG1 ILE 25 30.344 20.858 0.750 1.00 28.00 A ATOM 220 CD1 ILE 25 29.696 20.586 2.069 1.00 27.44 A ATOM 221 C ILE 25 29.210 20.340 −2.836 1.00 33.91 A ATOM 222 O ILE 25 28.053 20.680 −3.023 1.00 37.29 A ATOM 223 N PRO 26 29.823 19.465 −3.626 1.00 34.94 A ATOM 224 CD PRO 26 31.264 19.182 −3.716 1.00 36.65 A ATOM 225 CA PRO 26 29.111 18.844 −4.739 1.00 36.25 A ATOM 226 CB PRO 26 30.250 18.337 −5.613 1.00 33.58 A ATOM 227 CG PRO 26 31.301 18.007 −4.652 1.00 31.45 A ATOM 228 C PRO 26 28.212 17.719 −4.290 1.00 37.95 A ATOM 229 O PRO 26 28.618 16.889 −3.480 1.00 40.88 A ATOM 230 N TYR 27 27.001 17.679 −4.833 1.00 39.83 A ATOM 231 H TYR 27 26.717 18.343 −5.496 0.00 0.00 A ATOM 232 CA TYR 27 26.035 16.641 −4.493 1.00 42.26 A ATOM 233 CB TYR 27 25.263 17.039 −3.248 1.00 41.75 A ATOM 234 CG TYR 27 24.462 15.927 −2.645 1.00 39.96 A ATOM 235 CD1 TYR 27 25.051 14.714 −2.344 1.00 37.64 A ATOM 236 CE1 TYR 27 24.322 13.691 −1.785 1.00 39.67 A ATOM 237 CD2 TYR 27 23.115 16.095 −2.370 1.00 40.37 A ATOM 238 CE2 TYR 27 22.378 15.083 −1.812 1.00 42.16 A ATOM 239 CZ TYR 27 22.988 13.879 −1.524 1.00 41.60 A ATOM 240 OH TYR 27 22.244 12.857 −0.991 1.00 45.39 A ATOM 241 HH TYR 27 22.808 12.066 −1.009 0.00 0.00 A ATOM 242 C TYR 27 25.067 16.486 −5.651 1.00 45.94 A ATOM 243 O TYR 27 24.864 17.429 −6.424 1.00 46.76 A ATOM 244 N GLU 28 24.465 15.306 −5.770 1.00 50.51 A ATOM 245 H GLU 28 24.665 14.612 −5.113 0.00 0.00 A ATOM 246 CA GLU 28 23.522 15.047 −6.866 1.00 53.21 A ATOM 247 CB GLU 28 22.887 13.656 −6.758 1.00 57.75 A ATOM 248 CG GLU 28 23.583 12.663 −5.835 1.00 66.55 A ATOM 249 CD GLU 28 22.585 11.706 −5.178 1.00 72.26 A ATOM 250 OE1 GLU 28 23.008 10.640 −4.666 1.00 75.44 A ATOM 251 OE2 GLU 28 21.373 12.038 −5.148 1.00 75.71 A ATOM 252 C GLU 28 22.407 16.073 −6.825 1.00 50.46 A ATOM 253 O GLU 28 22.126 16.747 −7.809 1.00 51.63 A ATOM 254 N LYS 29 21.801 16.197 −5.655 1.00 47.76 A ATOM 255 H LYS 29 22.144 15.674 −4.909 0.00 0.00 A ATOM 256 CA LYS 29 20.703 17.116 −5.462 1.00 46.31 A ATOM 257 CB LYS 29 19.536 16.410 −4.747 1.00 47.77 A ATOM 258 CG LYS 29 19.864 15.039 −4.109 1.00 48.88 A ATOM 259 CD LYS 29 18.579 14.337 −3.620 1.00 52.52 A ATOM 260 CE LYS 29 18.839 13.011 −2.878 1.00 53.39 A ATOM 261 NZ LYS 29 19.415 13.147 −1.505 1.00 50.81 A ATOM 262 HZ1 LYS 29 18.772 13.645 −0.851 0.00 0.00 A ATOM 263 HZ2 LYS 29 20.366 13.578 −1.528 0.00 0.00 A ATOM 264 HZ3 LYS 29 19.562 12.185 −1.140 0.00 0.00 A ATOM 265 C LYS 29 21.143 18.349 −4.699 1.00 43.93 A ATOM 266 O LYS 29 22.210 18.359 −4.098 1.00 42.33 A ATOM 267 N GLY 30 20.327 19.393 −4.759 1.00 42.98 A ATOM 268 H GLY 30 19.509 19.334 −5.296 0.00 0.00 A ATOM 269 CA GLY 30 20.630 20.628 −4.062 1.00 43.79 A ATOM 270 C GLY 30 19.702 20.789 −2.881 1.00 44.51 A ATOM 271 O GLY 30 19.073 19.810 −2.474 1.00 46.21 A ATOM 272 N LEU 31 19.605 22.002 −2.333 1.00 44.38 A ATOM 273 H LEU 31 20.092 22.753 −2.732 0.00 0.00 A ATOM 274 CA LEU 31 18.743 22.282 −1.176 1.00 43.59 A ATOM 275 CB LEU 31 19.566 22.711 0.036 1.00 38.26 A ATOM 276 CG LEU 31 20.341 21.585 0.698 1.00 35.90 A ATOM 277 CD1 LEU 31 21.235 22.100 1.789 1.00 34.43 A ATOM 278 CD2 LEU 31 19.349 20.612 1.253− 1.00 37.81 A ATOM 279 C LEU 31 17.743 23.365 −1.482 1.00 45.25 A ATOM 280 O LEU 31 18.082 24.392 −2.052 1.00 48.42 A ATOM 281 N LEU 32 16.510 23.153 −1.068 1.00 47.61 A ATOM 282 H LEU 32 16.293 22.359 −0.592 0.00 0.00 A ATOM 283 CA LEU 32 15.456 24.117 −1.304 1.00 50.84 A ATOM 284 CB LEU 32 14.128 23.386 −1.328 1.00 49.60 A ATOM 285 CG LEU 32 14.136 22.294 −2.388 1.00 50.43 A ATOM 286 CD1 LEU 32 12.837 21.512 −2.361 1.00 52.26 A ATOM 287 CD2 LEU 32 14.359 22.931 −3.739 1.00 51.10 A ATOM 288 C LEU 32 15.428 25.216 −0.250 1.00 54.08 A ATOM 289 O LEU 32 15.375 24.928 0.951 1.00 55.60 A ATOM 290 N ALA 33 15.471 26.470 −0.694 1.00 57.54 A ATOM 291 H ALA 33 15.561 26.670 −1.653 0.00 0.00 A ATOM 292 CA ALA 33 15.432 27.606 0.222 1.00 62.26 A ATOM 293 CB ALA 33 16.668 27.599 1.108 1.00 62.60 A ATOM 294 C ALA 33 15.300 28.961 −0.487 1.00 65.52 A ATOM 295 O ALA 33 15.602 29.076 −1.682 1.00 68.20 A ATOM 296 N HIS 34 14.814 29.965 0.257 1.00 66.95 A ATOM 297 H HIS 34 14.563 29.753 1.177 0.00 0.00 A ATOM 298 CA HIS 34 14.645 31.342 −0.244 1.00 65.92 A ATOM 299 CB HIS 34 13.856 32.188 0.795 1.00 70.44 A ATOM 300 CG HIS 34 13.669 33.650 0.451 1.00 72.87 A ATOM 301 CD2 HIS 34 14.024 34.772 1.132 1.00 72.23 A ATOM 302 ND1 HIS 34 12.941 34.087 −0.639 1.00 73.72 A ATOM 303 HD1 HIS 34 12.511 33.531 −1.321 0.00 0.00 A ATOM 304 CE1 HIS 34 12.853 35.407 −0.611 1.00 72.77 A ATOM 305 NE2 HIS 34 13.500 35.846 0.454 1.00 71.90 A ATOM 306 HE2 HIS 34 13.491 36.783 0.774 0.00 0.00 A ATOM 307 C HIS 34 16.062 31.873 −0.467 1.00 63.52 A ATOM 308 O HIS 34 16.338 32.440 −1.511 1.00 62.92 A ATOM 309 N SER 35 16.955 31.638 0.498 1.00 60.67 A ATOM 310 H SER 35 16.713 31.125 1.287 0.00 0.00 A ATOM 311 CA SER 35 18.352 32.072 0.406 1.00 56.53 A ATOM 312 CB SER 35 18.935 32.282 1.804 1.00 56.46 A ATOM 313 OG SER 35 19.088 31.045 2.493 1.00 57.59 A ATOM 314 HG SER 35 19.923 31.267 2.930 0.00 0.00 A ATOM 315 C SER 35 19.120 30.956 −0.279 1.00 54.14 A ATOM 316 O SER 35 18.544 30.188 −1.041 1.00 55.99 A ATOM 317 N ASP 36 20.406 30.845 0.029 1.00 51.05 A ATOM 318 H ASP 36 20.864 31.484 0.618 0.00 0.00 A ATOM 319 CA ASP 36 21.263 29.804 −0.530 1.00 48.52 A ATOM 320 CB ASP 36 22.713 30.228 −0.402 1.00 46.63 A ATOM 321 CG ASP 36 23.091 30.492 1.019 1.00 50.20 A ATOM 322 OD1 ASP 36 24.275 30.785 1.269 1.00 53.80 A ATOM 323 OD2 ASP 36 22.197 30.414 1.902 1.00 51.88 A ATOM 324 C ASP 36 21.050 28.494 0.240 1.00 47.60 A ATOM 325 O ASP 36 21.738 27.489 0.002 1.00 49.62 A ATOM 326 N GLY 37 20.175 28.547 1.239 1.00 44.42 A ATOM 327 H GLY 37 19.791 29.416 1.448 0.00 0.00 A ATOM 328 CA GLY 37 19.866 27.360 2.011 1.00 41.48 A ATOM 329 C GLY 37 21.004 26.747 2.794 1.00 39.86 A ATOM 330 O GLY 37 20.941 25.570 3.142 1.00 40.20 A ATOM 331 N ASP 38 22.011 27.547 3.124 1.00 37.93 A ATOM 332 h ASP 38 22.051 28.468 2.782 0.00 0.00 A ATOM 333 CA ASP 38 23.153 27.068 3.895 1.00 35.95 A ATOM 334 CB ASP 38 24.241 28.137 3.886 1.00 36.07 A ATOM 335 CG ASP 38 25.540 27.660 4.480 1.00 38.27 A ATOM 336 OD1 ASP 38 25.525 26.898 5.471 1.00 41.36 A ATOM 337 OD2 ASP 38 26.596 28.072 3.971 1.00 41.36 A ATOM 338 C ASP 38 22.707 26.783 5.331 1.00 36.10 A ATOM 339 O ASP 38 22.663 27.683 6.172 1.00 39.94 A ATOM 340 N VAL 39 22.362 25.537 5.618 1.00 34.11 A ATOM 341 H VAL 39 22.447 24.907 4.872 0.00 0.00 A ATOM 342 CA VAL 39 21.901 25.168 6.949 1.00 31.93 A ATOM 343 CB VAL 39 21.584 23.699 7.038 1.00 32.45 A ATOM 344 CG1 VAL 39 20.625 23.465 8.155 1.00 36.75 A ATOM 345 CG2 VAL 39 20.996 23.221 5.760 1.00 34.88 A ATOM 346 C VAL 39 22.897 25.470 8.054 1.00 32.27 A ATOM 347 O VAL 39 22.545 26.093 9.046 1.00 33.95 A ATOM 348 N ALA 40 24.134 25.022 7.896 1.00 32.01 A ATOM 349 H ALA 40 24.366 24.573 7.060 0.00 0.00 A ATOM 350 CA ALA 40 25.160 25.249 8.911 1.00 32.22 A ATOM 351 CB ALA 40 26.516 24.828 8.396 1.00 30.22 A ATOM 352 C ALA 40 25.206 26.706 9.341 1.00 33.45 A ATOM 353 O ALA 40 25.242 27.013 10.528 1.00 35.09 A ATOM 354 N LEU 41 25.178 27.618 8.385 1.00 32.90 A ATOM 355 H LEU 41 25.103 27.365 7.436 0.00 0.00 A ATOM 356 CA LEU 41 25.241 29.011 8.759 1.00 32.68 A ATOM 357 CB LEU 41 25.742 29.865 7.607 1.00 29.34 A ATOM 358 CG LEU 41 27.150 29.462 7.176 1.00 26.35 A ATOM 359 CD1 LEU 41 27.621 30.358 6.071 1.00 27.54 A ATOM 360 CD2 LEU 41 28.099 29.532 8.342 1.00 24.79 A ATOM 361 C LEU 41 23.950 29.554 9.373 1.00 35.94 A ATOM 362 O LEU 41 24.012 30.302 10.357 1.00 39.40 A ATOM 363 N HIS 42 22.782 29.174 8.857 1.00 34.81 A ATOM 364 H HIS 42 22.799 28.554 8.096 0.00 0.00 A ATOM 365 CA HIS 42 21.550 29.671 9.480 1.00 33.31 A ATOM 366 CB HIS 42 20.284 29.129 8.831 1.00 35.61 A ATOM 367 CG HIS 42 20.132 29.506 7.396 1.00 38.04 A ATOM 368 CD2 HIS 42 20.861 30.336 6.615 1.00 38.58 A ATOM 369 ND1 HIS 42 19.158 28.956 6.585 1.00 44.82 A ATOM 370 CE1 HIS 42 19.305 29.435 5.359 1.00 43.57 A ATOM 371 NE2 HIS 42 20.331 30.272 5.353 1.00 40.29 A ATOM 372 HE2 HIS 42 20.730 30.766 4.594 0.00 0.00 A ATOM 373 C HIS 42 21.555 29.236 10.933 1.00 31.52 A ATOM 374 O HIS 42 21.335 30.053 11.810 1.00 35.27 A ATOM 375 N ALA 43 21.883 27.980 11.204 1.00 28.00 A ATOM 376 H ALA 43 22.132 27.353 10.491 0.00 0.00 A ATOM 377 CA ALA 43 21.891 27.544 12.583 1.00 27.47 A ATOM 378 CB ALA 43 22.201 26.091 12.686 1.00 28.00 A ATOM 379 C ALA 43 22.882 28.371 13.379 1.00 28.72 A ATOM 380 O ALA 43 22.516 28.960 14.393 1.00 31.49 A ATOM 381 N LEU 44 24.109 28.496 12.888 1.00 28.85 A ATOM 382 H LEU 44 24.343 28.054 12.043 0.00 0.00 A ATOM 383 CA LEU 44 25.119 29.284 13.598 1.00 29.22 A ATOM 384 CB LEU 44 26.417 29.348 12.792 1.00 24.66 A ATOM 385 CG LEU 44 27.524 30.291 13.256 1.00 24.31 A ATOM 386 CD1 LEU 44 27.847 30.080 14.722 1.00 20.82 A ATOM 387 CD2 LEU 44 28.763 30.048 12.401 1.00 22.43 A ATOM 388 C LEU 44 24.582 30.690 13.892 1.00 32.07 A ATOM 389 O LEU 44 24.646 31.159 15.028 1.00 33.57 A ATOM 390 N THR 45 23.963 31.313 12.894 1.00 33.90 A ATOM 391 H THR 45 23.848 30.870 12.040 0.00 0.00 A ATOM 392 CA THR 45 23.398 32.651 13.043 1.00 35.81 A ATOM 393 CB THR 45 22.654 33.064 11.777 1.00 36.87 A ATOM 394 OG1 THR 45 23.570 33.094 10.674 1.00 40.16 A ATOM 395 HG1 THR 45 24.287 33.702 10.866 0.00 0.00 A ATOM 396 CG2 THR 45 21.994 34.425 11.963 1.00 35.68 A ATOM 397 C THR 45 22.415 32.740 14.207 1.00 36.37 A ATOM 398 O THR 45 22.526 33.617 15.063 1.00 36.91 A ATOM 399 N ASP 46 21.436 31.848 14.222 1.00 36.02 A ATOM 400 H ASP 46 21.343 31.180 13.507 0.00 0.00 A ATOM 401 CA ASP 46 20.455 31.849 15.281 1.00 36.79 A ATOM 402 CB ASP 46 19.453 30.728 15.089 1.00 40.98 A ATOM 403 CG ASP 46 18.343 31.104 14.166 1.00 43.33 A ATOM 404 OD1 ASP 46 17.470 30.250 13.884 1.00 46.09 A ATOM 405 OD2 ASP 46 18.344 32.264 13.728 1.00 45.96 A ATOM 406 C ASP 46 21.110 31.664 16.617 1.00 37.01 A ATOM 407 O ASP 46 20.691 32.264 17.595 1.00 37.77 A ATOM 408 N ALA 47 22.125 30.816 16.679 1.00 34.89 A ATOM 409 H ALA 47 22.423 30.361 15.861 0.00 0.00 A ATOM 410 CA ALA 47 22.770 30.591 17.952 1.00 35.88 A ATOM 411 CB ALA 47 23.770 29.496 17.848 1.00 36.66 A ATOM 412 C ALA 47 23.422 31.874 18.438 1.00 37.80 A ATOM 413 O ALA 47 23.351 32.196 19.629 1.00 39.23 A ATOM 414 N LEU 48 24.030 32.617 17.516 1.00 37.62 A ATOM 415 H LEU 48 24.041 32.300 16.587 0.00 0.00 A ATOM 416 CA LEU 48 24.685 33.877 17.860 1.00 36.25 A ATOM 417 CB LEU 48 25.539 34.392 16.697 1.00 34.41 A ATOM 418 CG LEU 48 26.829 33.621 16.410 1.00 34.31 A ATOM 419 CD1 LEU 48 27.320 33.977 15.041 1.00 33.65 A ATOM 420 CD2 LEU 48 27.895 33.918 17.461 1.00 32.82 A ATOM 421 C LEU 48 23.628 34.904 18.243 1.00 36.61 A ATOM 422 O LEU 48 23.716 35.517 19.306 1.00 38.96 A ATOM 423 N LEU 49 22.604 35.064 17.410 1.00 36.00 A ATOM 424 H LEU 49 22.554 34.537 16.600 0.00 0.00 A ATOM 425 CA LEU 49 21.541 36.015 17.715 1.00 36.10 A ATOM 426 CB LEU 49 20.482 36.033 16.612 1.00 34.42 A ATOM 427 CG LEU 49 20.910 36.652 15.278 1.00 34.04 A ATOM 428 CD1 LEU 49 19.756 36.622 14.294 1.00 30.54 A ATOM 429 CD2 LEU 49 21.376 38.085 15.507 1.00 33.20 A ATOM 430 C LEU 49 20.907 35.627 19.046 1.00 36.97 A ATOM 431 O LEU 49 20.638 36.483 19.884 1.00 38.41 A ATOM 432 N GLY 50 20.765 34.322 19.262 1.00 38.44 A ATOM 433 H GLY 50 21.084 33.718 18.574 0.00 0.00 A ATOM 434 CA GLY 50 20.178 33.801 20.485 1.00 39.96 A ATOM 435 C GLY 50 20.901 34.293 21.723 1.00 41.71 A ATOM 436 O GLY 50 20.285 34.866 22.620 1.00 44.55 A ATOM 437 N ALA 51 22.212 34.108 21.771 1.00 40.30 A ATOM 438 H ALA 51 22.665 33.642 21.034 0.00 0.00 A ATOM 439 CA ALA 51 22.968 34.564 22.917 1.00 38.58 A ATOM 440 CB ALA 51 24.378 34.087 22.820 1.00 38.99 A ATOM 441 C ALA 51 22.915 36.092 23.004 1.00 39.29 A ATOM 442 O ALA 51 22.931 36.663 24.086 1.00 41.21 A ATOM 443 N ALA 52 22.812 36.764 21.872 1.00 37.97 A ATOM 444 H ALA 52 22.797 36.280 21.017 0.00 0.00 A ATOM 445 CA ALA 52 22.748 38.216 21.893 1.00 37.95 A ATOM 446 CB ALA 52 23.104 38.768 20.528 1.00 37.36 A ATOM 447 C ALA 52 21.362 38.699 22.298 1.00 38.39 A ATOM 448 O ALA 52 21.134 39.894 22.454 1.00 41.07 A ATOM 449 N ALA 53 20.437 37.766 22.466 1.00 39.12 A ATOM 450 H ALA 53 20.663 36.825 22.318 0.00 0.00 A ATOM 451 CA ALA 53 19.050 38.086 22.819 1.00 38.48 A ATOM 452 CB ALA 53 18.978 38.793 24.160 1.00 36.77 A ATOM 453 C ALA 53 18.436 38.951 21.730 1.00 37.70 A ATOM 454 O ALA 53 17.695 39.880 22.010 1.00 38.63 A ATOM 455 N LEU 54 18.779 38.665 20.483 1.00 37.76 A ATOM 456 H LEU 54 19.400 37.926 20.313 0.00 0.00 A ATOM 457 CA LEU 54 18.248 39.427 19.368 1.00 37.75 A ATOM 458 CB LEU 54 19.379 39.883 18.457 1.00 37.17 A ATOM 459 CG LEU 54 20.489 40.711 19.107 1.00 35.30 A ATOM 460 CD1 LEU 54 21.572 41.027 18.082 1.00 34.79 A ATOM 461 CD2 LEU 54 19.911 41.977 19.657 1.00 34.70 A ATOM 462 C LEU 54 17.190 38.670 18.568 1.00 39.86 A ATOM 463 O LEU 54 16.767 39.116 17.501 1.00 40.36 A ATOM 464 N GLY 55 16.740 37.535 19.085 1.00 43.40 A ATOM 465 H GLY 55 17.081 37.184 19.935 0.00 0.00 A ATOM 466 CA GLY 55 15.709 36.779 18.393 1.00 44.90 A ATOM 467 C GLY 55 16.230 35.678 17.507 1.00 45.70 A ATOM 468 O GLY 55 16.906 34.765 17.990 1.00 44.56 A ATOM 469 N ASP 56 15.878 35.742 16.226 1.00 47.03 A ATOM 470 H ASP 56 15.300 36.446 15.877 0.00 0.00 A ATOM 471 CA ASP 56 16.322 34.748 15.266 1.00 48.13 A ATOM 472 CB ASP 56 15.365 33.552 15.210 1.00 49.26 A ATOM 473 CG ASP 56 13.986 33.910 14.686 1.00 50.20 A ATOM 474 OD1 ASP 56 13.913 34.557 13.630 1.00 51.48 A ATOM 475 OD2 ASP 56 12.970 33.521 15.309 1.00 49.92 A ATOM 476 C ASP 56 16.516 35.375 13.895 1.00 49.86 A ATOM 477 O ASP 56 16.100 36.512 13.658 1.00 51.59 A ATOM 478 N ILE 57 17.114 34.607 12.991 1.00 50.78 A ATOM 479 H ILE 57 17.281 33.690 13.269 0.00 0.00 A ATOM 480 CA ILE 57 17.441 35.034 11.631 1.00 49.19 A ATOM 481 CB ILE 57 18.201 33.894 10.873 1.00 46.25 A ATOM 482 CG2 ILE 57 17.251 32.823 10.378 1.00 45.61 A ATOM 483 CG1 ILE 57 18.964 34.438 9.682 1.00 44.58 A ATOM 484 CD1 ILE 57 19.576 33.336 8.843 1.00 44.73 A ATOM 485 C ILE 57 16.208 35.482 10.861 1.00 50.71 A ATOM 486 O ILE 57 16.239 36.503 10.185 1.00 50.25 A ATOM 487 N GLY 58 15.109 34.760 11.035 1.00 53.97 A ATOM 488 H GLY 58 15.100 34.032 11.700 0.00 0.00 A ATOM 489 CA GLY 58 13.870 35.083 10.347 1.00 60.15 A ATOM 490 C GLY 58 13.299 36.421 10.773 1.00 64.20 A ATOM 491 O GLY 58 12.554 37.055 10.030 1.00 66.06 A ATOM 492 N LYS 59 13.625 36.840 11.987 1.00 68.59 A ATOM 493 H LYS 59 14.152 36.256 12.576 0.00 0.00 A ATOM 494 CA LYS 59 13.161 38.121 12.494 1.00 71.48 A ATOM 495 CB LYS 59 13.405 38.231 14.003 1.00 75.71 A ATOM 496 CG LYS 59 13.169 39.619 14.583 1.00 78.84 A ATOM 497 CD LYS 59 13.789 39.731 15.960 1.00 82.01 A ATOM 498 CE LYS 59 14.163 41.172 16.284 1.00 86.19 A ATOM 499 NZ LYS 59 14.989 41.252 17.527 1.00 88.87 A ATOM 500 HZ1 LYS 59 15.259 42.227 17.752 0.00 0.00 A ATOM 501 HZ2 LYS 59 15.841 40.658 17.388 0.00 0.00 A ATOM 502 HZ3 LYS 59 14.444 40.853 18.315 0.00 0.00 A ATOM 503 C LYS 59 13.937 39.207 11.783 1.00 71.18 A ATOM 504 O LYS 59 13.392 40.248 11.485 1.00 75.30 A ATOM 505 N LEU 60 15.211 38.968 11.508 1.00 70.11 A ATOM 506 H LEU 60 15.592 38.097 11.747 0.00 0.00 A ATOM 507 CA LEU 60 16.025 39.969 10.838 1.00 69.29 A ATOM 508 CB LEU 60 17.474 39.868 11.285 1.00 69.13 A ATOM 509 CG LEU 60 17.812 40.443 12.651 1.00 70.27 A ATOM 510 CD1 LEU 60 16.971 39.785 13.740 1.00 68.89 A ATOM 511 CD2 LEU 60 19.305 40.236 12.887 1.00 70.90 A ATOM 512 C LEU 60 15.994 39.940 9.321 1.00 68.94 A ATOM 513 O LEU 60 16.222 40.968 8.684 1.00 70.10 A ATOM 514 N PHE 61 15.763 38.773 8.734 1.00 67.68 A ATOM 515 H PHE 61 15.579 37.977 9.266 0.00 0.00 A ATOM 516 CA PHE 61 15.760 38.673 7.283 1.00 67.82 A ATOM 517 CB PHE 61 17.123 38.179 6.781 1.00 64.15 A ATOM 518 CG PHE 61 18.294 38.658 7.594 1.00 60.91 A ATOM 519 CD1 PHE 61 18.717 39.971 7.528 1.00 61.00 A ATOM 520 CD2 PHE 61 18.981 37.784 8.423 1.00 61.72 A ATOM 521 CE1 PHE 61 19.807 40.405 8.277 1.00 61.81 A ATOM 522 CE2 PHE 61 20.072 38.209 9.174 1.00 61.27 A ATOM 523 CZ PHE 61 20.485 39.520 9.101 1.00 60.89 A ATOM 524 C PHE 61 14.652 37.740 6.788 1.00 70.59 A ATOM 525 O PHE 61 14.893 36.563 6.508 1.00 72.17 A ATOM 526 N PRO 62 13.427 38.269 6.652 1.00 72.75 A ATOM 527 CD PRO 62 13.143 39.626 7.145 1.00 72.15 A ATOM 528 CA PRO 62 12.184 37.622 6.204 1.00 76.18 A ATOM 529 CB PRO 62 11.177 38.759 6.299 1.00 74.11 A ATOM 530 CG PRO 62 11.685 39.546 7.453 1.00 72.81 A ATOM 531 C PRO 62 12.142 36.978 4.805 1.00 81.02 A ATOM 532 O PRO 62 12.579 37.584 3.817 1.00 81.21 A ATOM 533 N ASP 63 11.538 35.783 4.725 1.00 85.91 A ATOM 534 H ASP 63 11.187 35.387 5.554 0.00 0.00 A ATOM 535 CA ASP 63 11.393 35.037 3.462 1.00 90.15 A ATOM 536 CB ASP 63 10.525 33.772 3.601 1.00 93.14 A ATOM 537 CG ASP 63 10.414 33.261 5.023 1.00 97.50 A ATOM 538 OD1 ASP 63 9.815 33.964 5.878 1.00 99.52 A ATOM 539 OD2 ASP 63 10.886 32.127 5.269 1.00 98.81 A ATOM 540 C ASP 63 10.632 35.941 2.526 1.00 92.29 A ATOM 541 O ASP 63 10.873 35.963 1.316 1.00 93.16 A ATOM 542 N THR 64 9.646 36.613 3.112 1.00 94.07 A ATOM 543 H THR 64 9.515 36.436 4.065 0.00 0.00 A ATOM 544 CA THR 64 8.773 37.548 2.421 1.00 96.04 A ATOM 545 CB THR 64 7.878 38.322 3.438 1.00 98.56 A ATOM 546 OG1 THR 64 8.673 39.249 4.199 1.00 99.26 A ATOM 547 HG1 THR 64 8.946 39.998 3.650 0.00 0.00 A ATOM 548 CG2 THR 64 7.203 37.345 4.407 1.00 99.55 A ATOM 549 C THR 64 9.584 38.548 1.598 1.00 95.08 A ATOM 550 O THR 64 9.379 38.677 0.388 1.00 95.88 A ATOM 551 N ASP 65 10.511 39.235 2.262 1.00 93.42 A ATOM 552 H ASP 65 10.686 39.039 3.204 0.00 0.00 A ATOM 553 CA ASP 65 11.348 40.219 1.601 1.00 91.63 A ATOM 554 CB ASP 65 12.285 40.885 2.600 1.00 90.76 A ATOM 555 CG ASP 65 12.952 42.125 2.037 1.00 91.21 A ATOM 556 OD1 ASP 65 13.374 42.113 0.855 1.00 89.99 A ATOM 557 OD2 ASP 65 13.056 43.119 2.787 1.00 92.29 A ATOM 558 C ASP 65 12.134 39.490 0.523 1.00 91.85 A ATOM 559 O ASP 65 12.987 38.635 0.818 1.00 90.55 A ATOM 560 N PRO 66 11.829 39.802 −0.751 1.00 93.13 A ATOM 561 CD PRO 66 10.880 40.866 −1.130 1.00 93.67 A ATOM 562 CA PRO 66 12.449 39.224 −1.947 1.00 93.36 A ATOM 563 CB PRO 66 11.662 39.877 −3.083 1.00 92.95 A ATOM 564 CG PRO 66 11.328 41.219 −2.525 1.00 93.21 A ATOM 565 C PRO 66 13.954 39.468 −2.070 1.00 93.29 A ATOM 566 O PRO 66 14.652 38.697 −2.739 1.00 94.08 A ATOM 567 N ALA 67 14.456 40.509 −1.407 1.00 91.76 A ATOM 568 H ALA 67 13.871 41.083 −0.855 0.00 0.00 A ATOM 569 CA ALA 67 15.884 40.829 −1.445 1.00 90.66 A ATOM 570 CB ALA 67 16.146 42.115 −0.658 1.00 91.65 A ATOM 571 C ALA 67 16.731 39.670 −0.881 1.00 89.23 A ATOM 572 O ALA 67 17.850 39.383 −1.344 1.00 88.91 A ATOM 573 N PHE 68 16.171 38.992 0.113 1.00 85.59 A ATOM 574 H PHE 68 15.284 39.270 0.435 0.00 0.00 A ATOM 575 CA PHE 68 16.851 37.885 0.741 1.00 81.39 A ATOM 576 CB PHE 68 16.227 37.626 2.096 1.00 80.08 A ATOM 577 CG PHE 68 16.188 38.841 2.959 1.00 78.93 A ATOM 578 CD1 PHE 68 15.023 39.211 3.615 1.00 79.33 A ATOM 579 CD2 PHE 68 17.322 39.630 3.108 1.00 77.40 A ATOM 580 CE1 PHE 68 14.989 40.354 4.412 1.00 79.33 A ATOM 581 CE2 PHE 68 17.299 40.774 3.902 1.00 77.47 A ATOM 582 CZ PHE 68 16.131 41.137 4.556 1.00 78.26 A ATOM 583 C PHE 68 16.814 36.650 −0.127 1.00 80.29 A ATOM 584 O PHE 68 17.455 35.652 0.190 1.00 80.77 A ATOM 585 N LYS 69 16.053 36.695 −1.213 1.00 78.54 A ATOM 586 H LYS 69 15.604 37.518 −1.484 0.00 0.00 A ATOM 587 CA LYS 69 16.003 35.546 −2.087 1.00 79.25 A ATOM 588 CB LYS 69 14.949 35.697 −3.169 1.00 82.82 A ATOM 589 CG LYS 69 14.763 34.402 −3.935 1.00 89.78 A ATOM 590 CD LYS 69 13.970 34.587 −5.212 1.00 96.12 A ATOM 591 CE LYS 69 14.090 33.343 −6.101 1.00 99.59 A ATOM 592 NZ LYS 69 13.520 33.538 −7.477 1.00 100.00 A ATOM 593 HZ1 LYS 69 13.642 32.664 −8.026 0.00 0.00 A ATOM 594 HZ2 LYS 69 14.013 34.319 −7.956 0.00 0.00 A ATOM 595 HZ3 LYS 69 12.506 33.761 −7.407 0.00 0.00 A ATOM 596 C LYS 69 17.374 35.390 −2.726 1.00 78.25 A ATOM 597 O LYS 69 17.965 36.365 −3.190 1.00 79.05 A ATOM 598 N GLY 70 17.875 34.157 −2.714 1.00 76.13 A ATOM 599 H GLY 70 17.390 33.416 −2.388 0.00 0.00 A ATOM 600 CA GLY 70 19.178 33.838 −3.258 1.00 71.88 A ATOM 601 C GLY 70 20.307 34.323 −2.366 1.00 69.60 A ATOM 602 O GLY 70 21.464 33.940 −2.582 1.00 69.81 A ATOM 603 N ALA 71 19.966 35.099 −1.330 1.00 66.81 A ATOM 604 H ALA 71 19.027 35.282 −1.145 0.00 0.00 A ATOM 605 CA ALA 71 20.955 35.690 −0.417 1.00 64.11 A ATOM 606 CB ALA 71 20.269 36.395 0.765 1.00 63.37 A ATOM 607 C ALA 71 22.055 34.764 0.085 1.00 60.31 A ATOM 608 O ALA 71 21.811 33.613 0.463 1.00 62.09 A ATOM 609 N ASP 72 23.273 35.282 0.050 1.00 53.98 A ATOM 610 H ASP 72 23.420 36.200 −0.263 0.00 0.00 A ATOM 611 CA ASP 72 24.441 34.568 0.500 1.00 46.87 A ATOM 612 CB ASP 72 25.655 35.345 0.011 1.00 47.22 A ATOM 613 CG ASP 72 26.950 34.891 0.630 1.00 52.59 A ATOM 614 OD1 ASP 72 27.010 34.702 1.860 1.00 58.27 A ATOM 615 OD2 ASP 72 27.956 34.789 −0.103 1.00 55.56 A ATOM 616 C ASP 72 24.333 34.533 2.030 1.00 44.94 A ATOM 617 O ASP 72 24.392 35.570 2.695 1.00 45.20 A ATOM 618 N SER 73 24.146 33.350 2.598 1.00 40.66 A ATOM 619 H SER 73 24.087 32.553 2.031 0.00 0.00 A ATOM 620 CA SER 73 24.023 33.242 4.036 1.00 39.16 A ATOM 621 CB SER 73 23.785 31.806 4.453 1.00 39.97 A ATOM 622 OG SER 73 22.456 31.405 4.172 1.00 41.15 A ATOM 623 HG SER 73 22.755 30.659 3.623 0.00 0.00 A ATOM 624 C SER 73 25.185 33.825 4.827 1.00 39.91 A ATOM 625 O SER 73 24.993 34.247 5.973 1.00 40.52 A ATOM 626 N ARG 74 26.385 33.829 4.249 1.00 39.07 A ATOM 627 H ARG 74 26.485 33.477 3.336 0.00 0.00 A ATOM 628 CA ARG 74 27.538 34.390 4.942 1.00 40.25 A ATOM 629 CB ARG 74 28.832 34.223 4.174 1.00 38.40 A ATOM 630 CG ARG 74 29.386 32.837 4.197 1.00 40.45 A ATOM 631 CD ARG 74 30.674 32.802 3.409 1.00 44.70 A ATOM 632 NE ARG 74 31.732 33.525 4.102 1.00 46.61 A ATOM 633 HE ARG 74 31.510 33.881 4.991 0.00 0.00 A ATOM 634 CZ ARG 74 32.953 33.719 3.624 1.00 45.83 A ATOM 635 NH1 ARG 74 33.642 34.376 4.350 1.00 51.29 A ATOM 636 HH11 ARG 74 33.565 34.713 5.267 0.00 0.00 A ATOM 637 HH12 ARG 74 34.810 34.583 4.118 0.00 0.00 A ATOM 638 NH2 ARG 74 33.280 33.277 2.423 1.00 43.28 A ATOM 639 HH21 ARG 74 32.610 32.784 1.858 0.00 0.00 A ATOM 640 HH22 ARG 74 34.210 33.404 2.067 0.00 0.00 A ATOM 641 C ARG 74 27.273 35.849 5.094 1.00 42.41 A ATOM 642 O ARG 74 27.694 36.452 6.074 1.00 44.60 A ATOM 643 N GLU 75 26.608 36.435 4.109 1.00 44.27 A ATOM 644 H GLU 75 26.337 35.928 3.306 0.00 0.00 A ATOM 645 CA GLU 75 26.273 37.840 4.206 1.00 49.91 A ATOM 646 CB GLU 75 25.497 38.307 2.989 1.00 56.82 A ATOM 647 CG GLU 75 26.328 38.760 1.813 1.00 69.50 A ATOM 648 CD GLU 75 25.471 39.510 0.798 1.00 77.99 A ATOM 649 OE1 GLU 75 25.126 40.680 1.088 1.00 82.95 A ATOM 650 OE2 GLU 75 25.114 38.928 −0.260 1.00 82.16 A ATOM 651 C GLU 75 25.394 37.997 5.443 1.00 48.94 A ATOM 652 O GLU 75 25.730 38.744 6.365 1.00 51.40 A ATOM 653 N LEU 76 24.299 37.249 5.489 1.00 44.75 A ATOM 654 H LEU 76 24.127 36.648 4.731 0.00 0.00 A ATOM 655 CA LEU 76 23.399 37.318 6.625 1.00 41.03 A ATOM 656 CB LEU 76 22.285 36.297 6.472 1.00 43.69 A ATOM 657 CG LEU 76 21.533 36.579 5.175 1.00 46.14 A ATOM 658 CD1 LEU 76 20.772 35.387 4.717 1.00 49.05 A ATOM 659 CD2 LEU 76 20.606 37.739 5.376 1.00 50.35 A ATOM 660 C LEU 76 24.163 37.082 7.909 1.00 39.22 A ATOM 661 O LEU 76 23.965 37.793 8.885 1.00 40.49 A ATOM 662 N LEU 77 25.086 36.131 7.899 1.00 36.28 A ATOM 663 H LEU 77 25.271 35.640 7.083 0.00 0.00 A ATOM 664 CA LEU 77 25.853 35.854 9.099 1.00 35.31 A ATOM 665 CB LEU 77 26.873 34.751 8.851 1.00 33.92 A ATOM 666 CG LEU 77 27.923 34.616 9.953 1.00 31.12 A ATOM 667 CD1 LEU 77 27.228 34.447 11.270 1.00 29.53 A ATOM 668 CD2 LEU 77 28.869 33.456 9.673 1.00 27.00 A ATOM 669 C LEU 77 26.571 37.099 9.584 1.00 35.33 A ATOM 670 O LEU 77 26.409 37.504 10.728 1.00 35.14 A ATOM 671 N ARG 78 27.331 37.721 8.697 1.00 37.12 A ATOM 672 H ARG 78 27.384 37.360 7.787 0.00 0.00 A ATOM 673 CA ARG 78 28.086 38.911 9.048 1.00 40.53 A ATOM 674 CB ARG 78 28.919 39.385 7.864 1.00 41.86 A ATOM 675 CG ARG 78 29.833 38.321 7.288 1.00 47.67 A ATOM 676 CD ARG 78 30.708 38.887 6.182 1.00 52.26 A ATOM 677 NE ARG 78 30.862 37.963 5.060 1.00 58.41 A ATOM 678 HE ARG 78 31.473 37.207 5.270 0.00 0.00 A ATOM 679 CZ ARG 78 30.204 38.078 3.906 1.00 60.91 A ATOM 680 NH1 ARG 78 30.403 37.188 2.931 1.00 63.31 A ATOM 681 HH11 ARG 78 31.020 36.417 3.091 0.00 0.00 A ATOM 682 HH12 ARG 78 29.897 37.200 2.057 0.00 0.00 A ATOM 683 NH2 ARG 78 29.343 39.082 3.727 1.00 61.35 A ATOM 684 HH21 ARG 78 29.182 39.741 4.466 0.00 0.00 A ATOM 685 HH22 ARG 78 28.790 39.193 2.888 0.00 0.00 A ATOM 686 C ARG 78 27.232 40.053 9.583 1.00 41.80 A ATOM 687 O ARG 78 27.656 40.750 10.497 1.00 43.93 A ATOM 688 N GLU 79 26.038 40.248 9.027 1.00 42.51 A ATOM 689 H GLU 79 25.751 39.663 8.293 0.00 0.00 A ATOM 690 CA GLU 79 25.149 41.317 9.489 1.00 43.72 A ATOM 691 CB GLU 79 23.944 41.475 8.564 1.00 46.44 A ATOM 692 CG GLU 79 22.919 42.512 9.026 1.00 51.28 A ATOM 693 CD GLU 79 23.459 43.947 9.085 1.00 56.78 A ATOM 694 OE1 GLU 79 24.634 44.207 8.721 1.00 59.39 A ATOM 695 OE2 GLU 79 22.688 44.834 9.509 1.00 57.97 A ATOM 696 C GLU 79 24.655 41.024 10.894 1.00 43.92 A ATOM 697 O GLU 79 24.802 41.845 11.802 1.00 46.22 A ATOM 698 N ALA 80 24.053 39.855 11.070 1.00 42.17 A ATOM 699 H ALA 80 23.945 39.254 10.301 0.00 0.00 A ATOM 700 CA ALA 80 23.570 39.465 12.370 1.00 39.72 A ATOM 701 CB ALA 80 23.103 38.056 12.338 1.00 40.66 A ATOM 702 C ALA 80 24.742 39.624 13.325 1.00 39.96 A ATOM 703 O ALA 80 24.557 40.033 14.464 1.00 40.78 A ATOM 704 N TRP 81 25.958 39.386 12.840 1.00 39.30 A ATOM 705 H TRP 81 26.066 39.083 11.914 0.00 0.00 A ATOM 706 CA TRP 81 27.136 39.543 13.689 1.00 42.05 A ATOM 707 CB TRP 81 28.375 38.926 13.050 1.00 38.33 A ATOM 708 CG TRP 81 29.620 38.975 13.907 1.00 37.75 A ATOM 709 CD2 TRP 81 29.748 38.617 15.300 1.00 38.66 A ATOM 710 CE2 TRP 81 31.102 38.807 15.659 1.00 37.15 A ATOM 711 CE3 TRP 81 28.854 38.158 16.275 1.00 38.12 A ATOM 712 CD1 TRP 81 30.862 39.346 13.502 1.00 39.82 A ATOM 713 NE1 TRP 81 31.759 39.246 14.543 1.00 40.19 A ATOM 714 HE1 TRP 81 32.732 39.410 14.494 0.00 0.00 A ATOM 715 CZ2 TRP 81 31.581 38.558 16.943 1.00 34.97 A ATOM 716 CZ3 TRP 81 29.336 37.907 17.555 1.00 36.98 A ATOM 717 CH2 TRP 81 30.686 38.111 17.874 1.00 35.39 A ATOM 718 C TRP 81 27.395 41.014 13.972 1.00 46.61 A ATOM 719 O TRP 81 27.639 41.395 15.116 1.00 48.53 A ATOM 720 N ARG 82 27.326 41.846 12.938 1.00 50.32 A ATOM 721 H ARG 82 27.076 41.499 12.063 0.00 0.00 A ATOM 722 CA ARG 82 27.560 43.272 13.100 1.00 52.07 A ATOM 723 CB ARG 82 27.252 44.030 11.812 1.00 55.97 A ATOM 724 CG ARG 82 27.495 45.543 11.910 1.00 64.10 A ATOM 725 CD ARG 82 26.946 46.311 10.690 1.00 68.44 A ATOM 726 NE ARG 82 25.484 46.268 10.607 1.00 70.46 A ATOM 727 HE ARG 82 25.121 45.686 9.886 0.00 0.00 A ATOM 728 CZ ARG 82 24.665 46.928 11.423 1.00 71.72 A ATOM 729 NH1 ARG 82 23.351 46.821 11.269 1.00 72.58 A ATOM 730 HH11 ARG 82 23.043 46.234 10.504 0.00 0.00 A ATOM 731 HH12 ARG 82 22.657 47.276 11.819 0.00 0.00 A ATOM 732 NH2 ARC 82 25.160 47.705 12.385 1.00 72.76 A ATOM 733 HH21 ARG 82 26.153 47.790 12.487 0.00 0.00 A ATOM 734 HH22 ARG 82 24.580 48.221 13.018 0.00 0.00 A ATOM 735 C ARG 82 26.639 43.759 14.193 1.00 52.64 A ATOM 736 O ARG 82 27.088 44.305 15.202 1.00 53.08 A ATOM 737 N ARG 83 25.353 43.491 14.016 1.00 52.67 A ATOM 738 H ARG 83 25.085 42.990 13.222 0.00 0.00 A ATOM 739 CA ARG 83 24.363 43.900 14.984 1.00 54.47 A ATOM 740 CB ARG 83 22.976 43.469 14.540 1.00 56.44 A ATOM 741 CG ARG 83 22.640 43.960 13.169 1.00 62.89 A ATOM 742 CD ARG 83 21.158 43.897 12.898 1.00 70.83 A ATOM 743 NE ARG 83 20.920 44.170 11.485 1.00 78.75 A ATOM 744 HE ARG 83 21.737 44.321 10.981 0.00 0.00 A ATOM 745 CZ ARG 83 19.733 44.144 10.880 1.00 82.99 A ATOM 746 NH1 ARG 83 19.660 44.407 9.575 1.00 86.53 A ATOM 747 HH11 ARG 83 20.535 44.590 9.092 0.00 0.00 A ATOM 748 HH12 ARG 83 18.821 44.398 9.028 0.00 0.00 A ATOM 749 NH2 ARG 83 18.629 43.849 11.565 1.00 85.70 A ATOM 750 HH21 ARG 83 18.687 43.634 12.543 0.00 0.00 A ATOM 751 HH22 ARG 83 17.721 43.804 11.138 0.00 0.00 A ATOM 752 C ARG 83 24.684 43.331 16.355 1.00 55.06 A ATOM 753 O ARG 83 24.586 44.034 17.359 1.00 58.66 A ATOM 754 N ILE 84 25.115 42.081 16.411 1.00 53.17 A ATOM 755 H ILE 84 25.216 41.550 15.595 0.00 0.00 A ATOM 756 CA ILE 84 25.428 41.500 17.701 1.00 52.18 A ATOM 757 CB ILE 84 25.805 40.011 17.568 1.00 51.79 A ATOM 758 CG2 ILE 84 26.376 39.472 18.887 1.00 48.98 A ATOM 759 CG1 ILE 84 24.567 39.214 17.152 1.00 51.44 A ATOM 760 CD1 ILE 84 24.863 37.808 16.731 1.00 51.44 A ATOM 761 C ILE 84 26.539 42.283 18.388 1.00 52.41 A ATOM 762 O ILE 84 26.417 42.659 19.555 1.00 52.74 A ATOM 763 N GLN 85 27.590 42.592 17.644 1.00 52.68 A ATOM 764 H GLN 85 27.593 42.351 16.699 0.00 0.00 A ATOM 765 CA GLN 85 28.715 43.310 18.214 1.00 54.90 A ATOM 766 CB GLN 85 29.845 43.437 17.202 1.00 56.98 A ATOM 767 CG GLN 85 30.449 42.119 16.774 1.00 61.89 A ATOM 768 CD GLN 85 31.701 42.300 15.935 1.00 65.11 A ATOM 769 OE1 GLN 85 32.820 42.177 16.437 1.00 68.32 A ATOM 770 NE2 GLN 85 31.521 42.592 14.649 1.00 67.22 A ATOM 771 HE21 GLN 85 30.611 42.667 14.301 0.00 0.00 A ATOM 772 HE22 GLN 85 32.335 42.706 14.123 0.00 0.00 A ATOM 773 C GLN 85 28.306 44.686 18.682 1.00 55.53 A ATOM 774 O GLN 85 28.765 45.161 19.721 1.00 56.98 A ATOM 775 N ALA 86 27.426 45.314 17.916 1.00 55.14 A ATOM 776 H ALA 86 27.087 44.860 17.116 0.00 0.00 A ATOM 777 CA ALA 86 26.949 46.648 18.232 1.00 54.85 A ATOM 778 CB ALA 86 26.059 47.159 17.138 1.00 55.46 A ATOM 779 C ALA 86 26.205 46.663 19.542 1.00 55.92 A ATOM 780 O ALA 86 26.148 47.692 20.203 1.00 58.87 A ATOM 781 N LYS 87 25.599 45.534 19.899 1.00 57.19 A ATOM 782 H LYS 87 25.627 44.753 19.303 0.00 0.00 A ATOM 783 CA LYS 87 24.871 45.433 21.159 1.00 57.01 A ATOM 784 CB LYS 87 23.890 44.252 21.123 1.00 58.40 A ATOM 785 CG LYS 87 22.771 44.333 22.172 1.00 62.46 A ATOM 786 CD LYS 87 22.008 43.008 22.359 1.00 62.00 A ATOM 787 CE LYS 87 21.018 43.083 23.530 1.00 61.79 A ATOM 788 NZ LYS 87 20.803 41.767 24.198 1.00 59.11 A ATOM 789 HZ1 LYS 87 20.121 41.870 24.993 0.00 0.00 A ATOM 790 HZ2 LYS 87 21.681 41.431 24.616 0.00 0.00 A ATOM 791 HZ3 LYS 87 20.450 41.049 23.540 0.00 0.00 A ATOM 792 C LYS 87 25.913 45.267 22.280 1.00 56.72 A ATOM 793 O LYS 87 25.573 45.129 23.454 1.00 55.76 A ATOM 794 N GLY 88 27.184 45.240 21.889 1.00 56.94 A ATOM 795 H GLY 88 27.408 45.278 20.950 0.00 0.00 A ATOM 796 CA GLY 88 28.269 45.130 22.840 1.00 58.00 A ATOM 797 C GLY 88 28.911 43.775 23.069 1.00 60.12 A ATOM 798 O GLY 88 29.880 43.684 23.827 1.00 63.62 A ATOM 799 N TYR 89 28.428 42.722 22.420 1.00 58.51 A ATOM 800 H TYR 89 27.711 42.835 21.766 0.00 0.00 A ATOM 801 CA TYR 89 29.016 41.407 22.654 1.00 54.55 A ATOM 802 CB TYR 89 27.976 40.310 22.421 1.00 54.07 A ATOM 803 CG TYR 89 26.698 40.482 23.208 1.00 51.97 A ATOM 804 CD1 TYR 89 25.592 41.096 22.634 1.00 53.11 A ATOM 805 CE1 TYR 89 24.390 41.210 23.324 1.00 52.90 A ATOM 806 CD2 TYR 89 26.576 39.990 24.505 1.00 49.82 A ATOM 807 CE2 TYR 89 25.374 40.104 25.210 1.00 50.76 A ATOM 808 CZ TYR 89 24.281 40.713 24.607 1.00 53.59 A ATOM 809 OH TYR 89 23.066 40.821 25.257 1.00 56.60 A ATOM 810 HH TYR 89 23.163 40.512 26.168 0.00 0.00 A ATOM 811 C TYR 89 30.244 41.134 21.797 1.00 52.34 A ATOM 812 O TYR 89 30.473 41.808 20.799 1.00 50.71 A ATOM 813 N THR 90 31.053 40.175 22.233 1.00 51.85 A ATOM 814 H THE 90 30.841 39.730 23.081 0.00 0.00 A ATOM 815 CA THR 90 32.245 39.743 21.505 1.00 53.32 A ATOM 816 CB THR 90 33.568 40.187 22.180 1.00 54.28 A ATOM 817 OG1 THR 90 33.661 39.640 23.503 1.00 58.40 A ATOM 818 HG1 THR 90 32.959 40.048 24.021 0.00 0.00. A ATOM 819 CG2 THR 90 33.632 41.679 22.267 1.00 56.17 A ATOM 820 C THR 90 32.182 38.216 21.480 1.00 51.90 A ATOM 821 O THR 90 31.660 37.591 22.416 1.00 51.56 A ATOM 822 N LEU 91 32.723 37.611 20.430 1.00 49.36 A ATOM 823 H LEU 91 33.184 38.137 19.745 0.00 0.00 A ATOM 824 CA LEU 91 32.664 36.161 20.299 1.00 46.19 A ATOM 825 CB LEU 91 33.088 35.730 18.902 1.00 39.87 A ATOM 826 CG LEU 91 32.847 34.262 18.584 1.00 34.13 A ATOM 827 CD1 LEU 91 31.435 34.137 18.052 1.00 36.72 A ATOM 828 CD2 LEU 91 33.846 33.783 17.546 1.00 32.22 A ATOM 829 C LEU 91 33.465 35.369 21.315 1.00 46.20 A ATOM 830 O LEU 91 34.645 35.623 21.525 1.00 47.57 A ATOM 831 N GLY 92 32.805 34.414 21.953 1.00 46.14 A ATOM 832 H GLY 92 31.850 34.287 21.791 0.00 0.00 A ATOM 833 CA GLY 92 33.490 33.561 22.901 1.00 45.45 A ATOM 834 C GLY 92 33.992 32.430 22.041 1.00 45.08 A ATOM 835 O GLY 92 35.190 32.249 21.888 1.00 49.03 A ATOM 836 N ASN 93 33.054 31.711 21.432 1.00 43.48 A ATOM 837 H ASN 93 32.110 31.939 21.577 0.00 0.00 A ATOM 838 CA ASN 93 33.352 30.593 20.538 1.00 39.47 A ATOM 839 CB ASN 93 34.161 29.526 21.235 1.00 39.34 A ATOM 840 CG ASN 93 33.363 28.795 22.268 1.00 39.86 A ATOM 841 CD1 ASN 93 33.191 27.582 22.192 1.00 35.91 A ATOM 842 ND2 ASN 93 32.868 29.532 23.257 1.00 44.26 A ATOM 843 HD21 ASN 93 33.070 30.485 23.268 0.00 0.00 A ATOM 844 HD22 ASN 93 32.318 29.088 23.930 0.00 0.00 A ATOM 845 C ASN 93 32.048 29.965 20.091 1.00 38.43 A ATOM 846 O ASN 93 31.007 30.146 20.735 1.00 38.86 A ATOM 847 N VAL 94 32.112 29.216 18.999 1.00 36.27 A ATOM 848 H VAL 94 32.976 29.064 18.555 0.00 0.00 A ATOM 849 CA VAL 94 30.942 28.557 18.449 1.00 34.16 A ATOM 850 CB VAL 94 30.435 29.287 17.197 1.00 32.82 A ATOM 851 CG1 VAL 94 30.098 30.727 17.525 1.00 30.33 A ATOM 852 CG2 VAL 94 31.476 29.219 16.104 1.00 33.81 A ATOM 853 C VAL 94 31.267 27.112 18.075 1.00 34.08 A ATOM 854 O VAL 94 32.432 26.765 17.810 1.00 35.73 A ATOM 855 N ASP 95 30.235 26.275 18.092 1.00 32.46 A ATOM 856 H ASP 95 29.347 26.589 18.354 0.00 0.00 A ATOM 857 CA ASP 95 30.355 24.873 17.741 1.00 29.24 A ATOM 858 CB ASP 95 30.353 24.002 18.980 1.00 30.14 A ATOM 859 CG ASP 95 30.835 22.610 18.694 1.00 32.11 A ATOM 860 OD1 ASP 95 30.711 21.721 19.552 1.00 32.23 A ATOM 861 OD2 ASP 95 31.351 22.375 17.591 1.00 35.88 A ATOM 862 C ASP 95 29.142 24.544 16.906 1.00 29.48 A ATOM 863 O ASP 95 28.007 24.881 17.286 1.00 30.34 A ATOM 864 N VAL 96 29.380 23.939 15.749 1.00 27.22 A ATOM 865 H VAL 96 30.314 23.728 15.534 0.00 0.00 A ATOM 866 CA VAL 96 28.310 23.572 14.830 1.00 26.10 A ATOM 867 CB VAL 96 28.543 24.253 13.463 1.00 25.27 A ATOM 868 CG1 VAL 96 27.416 23.937 12.483 1.00 24.61 A ATOM 869 CG2 VAL 96 28.644 25.736 13.648 1.00 23.46 A ATOM 870 C VAL 96 28.257 22.048 14.647 1.00 26.90 A ATOM 871 O VAL 96 29.275 21.361 14.730 1.00 29.30 A ATOM 872 N THR 97 27.077 21.493 14.438 1.00 26.67 A ATOM 873 H THR 97 26.269 22.034 14.375 0.00 0.00 A ATOM 874 CA THR 97 26.986 20.062 14.224 1.00 28.11 A ATOM 875 CB THR 97 26.318 19.355 15.371 1.00 25.26 A ATOM 876 OG1 THR 97 27.055 19.587 16.570 1.00 30.62 A ATOM 877 HG1 THR 97 27.916 19.228 16.333 0.00 0.00 A ATOM 878 CG2 THR 97 26.295 17.895 15.105 1.00 22.05 A ATOM 879 C THR 97 26.114 19.855 13.019 1.00 31.81 A ATOM 880 O THR 97 24.920 20.126 13.083 1.00 38.03 A ATOM 881 N ILE 98 26.711 19.452 11.905 1.00 32.00 A ATOM 882 H ILE 98 27.674 19.297 11.903 0.00 0.00 A ATOM 883 CA ILE 98 25.962 19.204 10.683 1.00 32.35 A ATOM 884 CB ILE 98 26.866 19.327 9.464 1.00 31.39 A ATOM 885 CG2 ILE 98 26.093 19.015 8.198 1.00 29.13 A ATOM 886 CG1 ILE 98 27.454 20.729 9.413 1.00 29.61 A ATOM 887 CD1 ILE 98 28.565 20.850 8.425 1.00 33.37 A ATOM 888 C ILE 98 25.442 17.774 10.781 1.00 34.71 A ATOM 889 O ILE 98 26.210 16.838 11.029 1.00 39.37 A ATOM 890 N ILE 99 24.137 17.606 10.651 1.00 33.08 A ATOM 891 H ILE 99 23.549 18.366 10.454 0.00 0.00 A ATOM 892 CA ILE 99 23.542 16.288 10.739 1.00 30.93 A ATOM 893 CB ILE 99 22.358 16.300 11.711 1.00 26.85 A ATOM 894 CG2 ILE 99 21.784 14.937 11.849 1.00 22.64 A ATOM 895 CG1 ILE 99 22.836 16.773 13.074 1.00 25.93 A ATOM 896 CD1 ILE 99 21.754 16.917 14.079 1.00 25.84 A ATOM 897 C ILE 99 23.085 15.962 9.330 1.00 32.99 A ATOM 898 O ILE 99 22.112 16.532 8.845 1.00 35.97 A ATOM 899 N ALA 100 23.831 15.102 8.648 1.00 33.05 A ATOM 900 H ALA 100 24.637 14.720 9.049 0.00 0.00 A ATOM 901 CA ALA 100 23.503 14.716 7.291 1.00 32.96 A ATOM 902 CB ALA 100 24.043 15.728 6.341 1.00 34.32 A ATOM 903 C ALA 100 24.063 13.342 6.970 1.00 35.90 A ATOM 904 O ALA 100 25.150 12.989 7.413 1.00 36.85 A ATOM 905 N GLN 101 23.293 12.554 6.227 1.00 38.33 A ATOM 906 H GLN 101 22.428 12.908 5.926 0.00 0.00 A ATOM 907 CA GLN 101 23.698 11.203 5.835 1.00 39.38 A ATOM 908 CB GLN 101 22.491 10.455 5.265 1.00 42.32 A ATOM 909 CG GLN 101 22.674 8.960 5.077 1.00 42.69 A ATOM 910 CD GLN 101 22.830 8.238 6.387 1.00 45.23 A ATOM 911 OE1 GLN 101 23.519 7.223 6.469 1.00 51.65 A ATOM 912 NE2 GLN 101 22.185 8.751 7.431 1.00 46.60 A ATOM 913 HE21 GLN 101 21.593 9.521 7.308 0.00 0.00 A ATOM 914 HE22 GLN 101 22.365 8.326 8.291 0.00 0.00 A ATOM 915 C GLN 101 24.764 11.318 4.759 1.00 38.81 A ATOM 916 O GLN 101 25.644 10.473 4.625 1.00 39.22 A ATOM 917 N ALA 102 24.639 12.366 3.966 1.00 38.46 A ATOM 918 H ALA 102 23.903 13.003 4.082 0.00 0.00 A ATOM 919 CA ALA 102 25.563 12.638 2.889 1.00 38.28 A ATOM 920 CB ALA 102 25.407 11.613 1.834 1.00 36.84 A ATOM 921 C ALA 102 25.124 13.988 2.372 1.00 39.02 A ATOM 922 O ALA 102 23.975 14.369 2.583 1.00 40.61 A ATOM 923 N PRO 103 25.982 14.695 1.615 1.00 39.15 A ATOM 924 CD PRO 103 25.577 16.001 1.058 1.00 37.61 A ATOM 925 CA PRO 103 27.339 14.345 1.188 1.00 39.10 A ATOM 926 CB PRO 103 27.659 15.457 0.190 1.00 37.26 A ATOM 927 CG PRO 103 26.875 16.616 0.698 1.00 34.70 A ATOM 928 C PRO 103 28.352 14.264 2.334 1.00 42.77 A ATOM 929 O PRO 103 27.992 14.481 3.489 1.00 45.37 A ATOM 930 N LYS 104 29.601 13.895 2.035 1.00 45.27 A ATOM 931 H LYS 104 29.846 13.710 1.107 0.00 0.00 A ATOM 932 CA LYS 104 30.627 13.805 3.081 1.00 44.20 A ATOM 933 CB LYS 104 31.797 12.920 2.648 1.00 50.54 A ATOM 934 CG LYS 104 32.513 12.256 3.827 1.00 62.62 A ATOM 935 CD LYS 104 31.514 11.371 4.589 1.00 76.42 A ATOM 936 CE LYS 104 32.070 10.739 5.881 1.00 83.18 A ATOM 937 NZ LYS 104 30.982 9.986 6.640 1.00 88.44 A ATOM 938 HZ1 LYS 104 30.601 9.227 6.038 0.00 0.00 A ATOM 939 HZ2 LYS 104 30.206 10.636 6.886 0.00 0.00 A ATOM 940 HZ3 LYS 104 31.386 9.565 7.507 0.00 0.00 A ATOM 941 C LYS 104 31.127 15.201 3.418 1.00 41.08 A ATOM 942 O LYS 104 31.794 15.846 2.614 1.00 43.19 A ATOM 943 N MET 105 30.751 15.678 4.589 1.00 36.31 A ATOM 944 H MET 105 30.151 15.134 5.131 0.00 0.00 A ATOM 945 CA MET 105 31.124 16.992 5.037 1.00 31.86 A ATOM 946 CB MET 105 30.331 17.333 6.278 1.00 32.58 A ATOM 947 CG MET 105 28.854 17.311 6.053 1.00 35.13 A ATOM 948 SD MET 105 28.493 18.486 4.777 1.00 40.47 A ATOM 949 CE MET 105 26.752 18.172 4.474 1.00 36.63 A ATOM 950 C MET 105 32.577 17.078 5.373 1.00 30.67 A ATOM 951 O MET 105 33.275 17.981 4.949 1.00 32.68 A ATOM 952 N LEU 106 33.040 16.116 6.131 1.00 31.08 A ATOM 953 H LEU 106 32.426 15.440 6.402 0.00 0.00 A ATOM 954 CA LEU 106 34.411 16.107 6.596 1.00 36.94 A ATOM 955 CB LEU 106 34.909 14.685 6.808 1.00 40.28 A ATOM 956 CG LEU 106 36.223 14.708 7.584 1.00 42.16 A ATOM 957 CD1 LEU 106 35.947 15.095 9.034 1.00 41.26 A ATOM 958 CD2 LEU 106 36.905 13.363 7.489 1.00 43.74 A ATOM 959 C LEU 106 35.470 16.913 5.850 1.00 37.57 A ATOM 960 O LEU 106 35.883 17.963 6.304 1.00 40.43 A ATOM 961 N PRO 107 35.862 16.480 4.663 1.00 38.57 A ATOM 962 CD PRO 107 35.190 15.508 3.795 1.00 39.15 A ATOM 963 CA PRO 107 36.887 17.211 3.912 1.00 40.04 A ATOM 964 CB PRO 107 36.865 16.513 2.559 1.00 41.84 A ATOM 965 CG PRO 107 35.451 16.092 2.435 1.00 40.97 A ATOM 966 C PRO 107 36.711 18.715 3.734 1.00 40.20 A ATOM 957 O PRO 107 37.686 19.426 3.499 1.00 40.90 A ATOM 968 N HIS 108 35.476 19.198 3.809 1.00 39.98 A ATOM 969 H HIS 108 34.753 18.589 4.047 0.00 0.00 A ATOM 970 CA HIS 108 35.207 20.619 3.616 1.00 39.72 A ATOM 971 CB HIS 108 33.835 20.787 2.987 1.00 38.24 A ATOM 972 CG HIS 108 33.593 19.881 1.827 1.00 35.08 A ATOM 973 CD2 HIS 108 32.880 18.736 1.725 1.00 36.07 A ATOM 974 ND1 HIS 108 34.112 20.122 0.577 1.00 33.69 A ATOM 975 HD1 HIS 108 34.621 20.916 0.315 0.00 0.00 A ATOM 976 CE1 HIS 108 33.728 19.163 0.247 1.00 34.76 A ATOM 977 NE2 HIS 108 32.979 18.309 0.426 1.00 35.43 A ATOM 978 HE2 HIS 108 32.554 17.493 0.073 0.00 0.00 A ATOM 979 C HIS 108 35.269 21.464 4.887 1.00 39.86 A ATOM 980 O HIS 108 35.406 22.688 4.834 1.00 41.64 A ATOM 981 N ILE 109 35.186 20.816 6.034 1.00 38.13 A ATOM 982 H ILE 109 35.134 19.834 6.034 0.00 0.00 A ATOM 983 CA ILE 109 35.207 21.531 7.295 1.00 34.51 A ATOM 984 CB ILE 109 35.070 20.572 8.455 1.00 31.18 A ATOM 985 CG2 ILE 109 35.118 21.312 9.760 1.00 27.62 A ATOM 986 CG1 ILE 109 33.730 19.849 8.294 1.00 30.64 A ATOM 987 CD1 ILE 109 33.410 18.864 9.351 1.00 33.03 A ATOM 988 C ILE 109 36.313 22.542 7.526 1.00 35.78 A ATOM 989 O ILE 109 36.045 23.611 8.054 1.00 39.62 A ATOM 990 N PRO 110 37.555 22.265 7.096 1.00 36.50 A ATOM 991 CD PRO 110 38.104 21.085 6.413 1.00 38.00 A ATOM 992 CA PRO 110 38.605 23.267 7.332 1.00 35.91 A ATOM 993 CB PRO 110 39.824 22.639 6.690 1.00 35.83 A ATOM 994 CG PRO 110 39.547 21.166 6.784 1.00 36.56 A ATOM 995 C PRO 110 38.251 24.568 6.631 1.00 36.73 A ATOM 996 O PRO 110 38.296 25.650 7.226 1.00 35.84 A ATOM 997 N GLN 111 37.859 24.447 5.367 1.00 38.47 A ATOM 998 H GLN 111 37.821 23.558 4.957 0.00 0.00 A ATOM 999 CA GLN 111 37.467 25.607 4.579 1.00 38.09 A ATOM 1000 CB GLN 111 37.132 25.183 3.156 1.00 35.39 A ATOM 1001 CG GLN 111 36.838 26.330 2.230 1.00 33.23 A ATOM 1002 CD GLN 111 37.935 27.359 2.236 1.00 33.42 A ATOM 1003 OE1 GLN 111 37.681 28.530 2.456 1.00 37.52 A ATOM 1004 NE2 GLN 111 39.169 26.926 2.020 1.00 32.86 A ATOM 1005 HE21 GLN 111 39.253 25.966 1.908 0.00 0.00 A ATOM 1006 HE22 GLN 111 39.878 27.605 1.988 0.00 0.00 A ATOM 1007 C GLN 111 36.266 26.303 5.223 1.00 40.04 A ATOM 1008 O GLN 111 36.176 27.531 5.206 1.00 44.61 A ATOM 1009 N MET 112 35.345 25.521 5.787 1.00 39.36 A ATOM 1010 H MET 112 35.448 24.550 5.737 0.00 0.00 A ATOM 1011 CA MET 112 34.169 26.075 6.452 1.00 37.11 A ATOM 1012 CB MET 112 33.292 24.963 7.003 1.00 36.47 A ATOM 1013 CG MET 112 32.320 24.373 6.033 1.00 37.30 A ATOM 1014 SD MET 112 31.389 23.105 6.868 1.00 37.52 A ATOM 1015 CE MET 112 30.550 22.435 5.557 1.00 38.44 A ATOM 1016 C MET 112 34.609 26.936 7.621 1.00 38.47 A ATOM 1017 O MET 112 34.092 28.036 7.826 1.00 39.53 A ATOM 1018 N ARC 113 35.573 26.433 8.390 1.00 38.62 A ATOM 1019 H ARG 113 35.951 25.560 8.158 0.00 0.00 A ATOM 1020 CA ARG 113 36.068 27.153 9.556 1.00 37.95 A ATOM 1021 CB ARG 113 36.978 26.280 10.403 1.00 34.65 A ATOM 1022 CG ARG 113 36.305 25.062 10.933 1.00 32.12 A ATOM 1023 CD ARG 113 37.287 24.194 11.655 1.00 32.67 A ATOM 1024 NE ARG 113 37.809 24.867 12.829 1.00 31.79 A ATOM 1025 HE ARG 113 37.195 25.500 13.255 0.00 0.00 A ATOM 1026 CZ ARG 113 39.032 24.679 13.300 1.00 34.41 A ATOM 1027 NH1 ARG 113 39.434 25.336 14.381 1.00 34.94 A ATOM 1028 HH11 ARG 113 38.781 25.982 14.818 0.00 0.00 A ATOM 1029 HH12 ARG 113 40.325 25.239 14.824 0.00 0.00 A ATOM 1030 NH2 ARG 113 39.862 23.853 12.670 1.00 35.69 A ATOM 1031 HH21 ARG 113 39.537 23.367 11.860 0.00 0.00 A ATOM 1032 HH22 ARG 113 40.780 23.669 13.020 0.00 0.00 A ATOM 1033 C ARG 113 36.803 28.399 9.150 1.00 39.28 A ATOM 1034 O ARG 113 36.853 29.355 9.902 1.00 43.62 A ATOM 1035 N VAL 114 37.396 28.390 7.970 1.00 38.97 A ATOM 1036 H VAL 114 37.368 27.579 7.420 0.00 0.00 A ATOM 1037 CA VAL 114 38.103 29.564 7.496 1.00 38.00 A ATOM 1038 CB VAL 114 38.898 29.238 6.259 1.00 36.79 A ATOM 1039 CG1 VAL 114 39.492 30.487 5.704 1.00 37.14 A ATOM 1040 CG2 VAL 114 39.974 28.209 6.598 1.00 34.77 A ATOM 1041 C VAL 114 37.097 30.667 7.189 1.00 38.83 A ATOM 1042 O VAL 114 37.265 31.807 7.613 1.00 41.57 A ATOM 1043 N PHE 115 36.031 30.310 6.484 1.00 37.62 A ATOM 1044 H PHE 115 35.956 29.380 6.170 0.00 0.00 A ATOM 1045 CA PHE 115 34.982 31.254 6.140 1.00 35.29 A ATOM 1046 CB PHE 115 33.931 30.562 5.303 1.00 32.15 A ATOM 1047 CG PHE 115 34.353 30.302 3.908 1.00 31.90 A ATOM 1048 CD1 PHE 115 33.609 29.465 3.097 1.00 33.74 A ATOM 1049 CD2 PHE 115 35.427 30.970 3.362 1.00 31.32 A ATOM 1050 CE1 PHE 115 33.929 29.315 1.754 1.00 33.71 A ATOM 1051 CE2 PHE 115 35.750 30.823 2.024 1.00 31.16 A ATOM 1052 CZ PHE 115 35.000 29.998 1.219 1.00 29.52 A ATOM 1053 C PHE 115 34.305 31.807 7.374 1.00 37.06 A ATOM 1054 O PHE 115 34.187 33.014 7.524 1.00 39.20 A ATOM 1055 N ILE 116 33.847 30.916 8.250 1.00 38.57 A ATOM 1056 H ILE 116 33.962 29.961 8.060 0.00 0.00 A ATOM 1057 CA ILE 116 33.153 31.321 9.473 1.00 38.49 A ATOM 1058 CB ILE 116 32.666 30.110 10.306 1.00 35.50 A ATOM 1059 CG2 ILE 116 32.089 30.589 11.629 1.00 31.55 A ATOM 1060 CG1 ILE 116 31.623 29.310 9.514 1.00 34.98 A ATOM 1061 CD1 ILE 116 31.161 28.036 10.178 1.00 30.64 A ATOM 1062 C ILE 1T6 34.006 32.198 10.367 1.00 40.38 A ATOM 1063 O ILE 116 33.508 33.152 10.943 1.00 43.64 A ATOM 1064 N ALA 117 35.282 31.863 10.506 1.00 41.81 A ATOM 1065 H ALA 117 35.651 31.082 10.043 0.00 0.00 A ATOM 1066 CA ALA 117 36.175 32.643 11.356 1.00 43.48 A ATOM 1067 CB ALA 117 37.468 31.914 11.585 1.00 43.17 A ATOM 1068 C ALA 117 36.434 33.991 10.715 1.00 45.76 A ATOM 1069 O ALA 117 36.689 34.975 11.403 1.00 46.25 A ATOM 1070 N GLU 118 36.399 34.028 9.389 1.00 49.13 A ATOM 1071 H GLU 118 36.278 33.212 8.862 0.00 0.00 A ATOM 1072 CA GLU 118 36.591 35.281 8.677 1.00 51.41 A ATOM 1073 CB GLU 118 36.634 35.054 7.165 1.00 56.89 A ATOM 1074 CG GLU 118 38.027 34.971 6.554 1.00 66.15 A ATOM 1075 CD GLU 118 37.998 34.956 5.021 1.00 72.90 A ATOM 1076 OE1 GLU 118 38.978 34.443 4.430 1.00 76.68 A ATOM 1077 OE2 GLU 118 37.007 35.447 4.405 1.00 72.92 A ATOM 1078 C GLU 118 35.382 36.128 9.016 1.00 49.35 A ATOM 1079 O GLU 118 35.499 37.163 9.656 1.00 50.17 A ATOM 1080 N ASP 119 34.215− 35.619 8.647 1.00 47.09 A ATOM 1081 H ASP 119 34.186 34.769 8.170 0.00 0.00 A ATOM 1082 CA ASP 119 32.953 36.287 8.877 1.00 44.60 A ATOM 1083 CB ASP 119 31.816 35.338 8.529 1.00 43.17 A ATOM 1084 CG ASP 119 31.703 35.086 7.051 1.00 44.21 A ATOM 1085 OD1 ASP 119 30.845 34.275 6.671 1.00 45.78 A ATOM 1086 OD2 ASP 119 32.448 35.703 6.255 1.00 42.15 A ATOM 1087 C ASP 119 32.768 36.813 10.295 1.00 44.78 A ATOM 1088 O ASP 119 32.182 37.875 10.489 1.00 47.15 A ATOM 1089 N LEU 120 33.270 36.078 11.282 1.00 42.90 A ATOM 1090 H LEU 120 33.716 35.239 11.049 0.00 0.00 A ATOM 1091 CA LEU 120 33.125 36.476 12.673 1.00 42.63 A ATOM 1092 CB LEU 120 32.917 35.243 13.556 1.00 40.97 A ATOM 1093 CG LEU 120 31.708 34.341 13.305 1.00 38.07 A ATOM 1094 CD1 LEU 120 31.685 33.256 14.351 1.00 37.85 A ATOM 1095 CD2 LEU 120 30.431 35.137 13.370 1.00 38.16 A ATOM 1096 C LEU 120 34.317 37.276 13.181 1.00 44.65 A ATOM 1097 O LEU 120 34.271 37.873 14.262 1.00 48.38 A ATOM 1098 N GLY 121 35.398 37.261 12.418 1.00 44.89 A ATOM 1099 H GLY 121 35.414 36.757 11.579 0.00 0.00 A ATOM 1100 CA GLY 121 36.586 37.990 12.813 1.00 45.01 A ATOM 1101 C GLY 121 37.268 37.423 14.035 1.00 45.73 A ATOM 1102 O GLY 121 37.662 38.180 14.914 1.00 50.15 A ATOM 1103 N CYS 122 37.431 36.106 14.089 1.00 46.13 A ATOM 1104 H CYS 122 37.159 35.549 13.327 0.00 0.00 A ATOM 1105 CA CYS 122 38.079 35.454 15.228 1.00 47.73 A ATOM 1106 CB CYS 122 37.056 34.667 16.035 1.00 47.20 A ATOM 1107 SG CYS 122 36.281 33.344 15.099 1.00 42.47 A ATOM 1108 C CYS 122 39.116 34.489 14.700 1.00 48.85 A ATOM 1109 O CYS 122 39.299 34.389 13.494 1.00 48.78 A ATOM 1110 N HIS 123 39.817 33.793 15.586 1.00 51.62 A ATOM 1111 H HIS 123 39.585 33.859 16.541 0.00 0.00 A ATOM 1112 CA HIS 123 40.802 32.830 15.111 1.00 57.48 A ATOM 1113 CB HIS 123 41.856 32.474 16.171 1.00 71.19 A ATOM 1114 CG HIS 123 42.363 33.647 16.956 1.00 88.42 A ATOM 1115 CD2 HIS 123 42.128 34.031 18.236 1.00 94.22 A ATOM 1116 ND1 HIS 123 43.220 34.593 16.425 1.00 96.08 A ATOM 1117 HD1 HIS 123 43.613 34.596 15.522 0.00 0.00 A ATOM 1118 CE1 HIS 123 43.487 35.510 17.341 1.00 98.81 A ATOM 1119 NE2 HIS 123 42.837 35.191 18.449 1.00 99.59 A ATOM 1120 HE2 HIS 123 42.821 35.708 19.285 0.00 0.00 A ATOM 1121 C HIS 123 39.982 31.597 14.843 1.00 53.91 A ATOM 1122 O HIS 123 38.929 31.404 15.444 1.00 52.66 A ATOM 1123 N MET 124 40.477 30.739 13.968 1.00 51.05 A ATOM 1124 H MET 124 41.298 30.940 13.477 0.00 0.00 A ATOM 1125 CA MET 124 39.769 29.517 13.671 1.00 49.06 A ATOM 1126 CB MET 124 40.554 28.651 12.705 1.00 48.86 A ATOM 1127 CG MET 124 40.264 28.879 11.262 1.00 50.38 A ATOM 1128 SD MET 124 41.338 21.111 10.370 1.00 54.27 A ATOM 1129 CE MET 124 40.245 26.437 10.055 1.00 55.82 A ATOM 1130 C MET 124 39.567 28.719 14.935 1.00 48.93 A ATOM 1131 O MET 124 38.659 27.902 14.999 1.00 50.52 A ATOM 1132 N ASP 125 40.420 28.920 15.935 1.00 49.22 A ATOM 1133 H ASP 125 41.142 29.568 15.880 0.00 0.00 A ATOM 1134 CA ASP 125 40.280 28.145 17.158 1.00 50.57 A ATOM 1135 CB ASP 125 41.502 28.268 18.066 1.00 59.71 A ATOM 1136 CG ASP 125 41.590 27.121 19.086 1.00 69.02 A ATOM 1137 OD1 ASP 125 42.457 26.231 18.904 1.00 76.01 A ATOM 1138 OD2 ASP 125 40.794 27.081 20.064 1.00 71.67 A ATOM 1139 C ASP 125 39.008 28.480 17.915 1.00 47.32 A ATOM 1140 O ASP 125 38.587 27.737 18.792 1.00 45.87 A ATOM 1141 N ASP 126 38.375 29.587 17.578 1.00 44.13 A ATOM 1142 H ASP 126 38.713 30.216 16.920 0.00 0.00 A ATOM 1143 CA ASP 126 37.142 29.899 18.254 1.00 42.60 A ATOM 1144 CB ASP 126 36.992 31.401 18.419 1.00 45.25 A ATOM 1145 CG ASP 126 38.107 32.001 19.246 1.00 48.57 A ATOM 1146 OD1 ASP 126 38.513 33.142 18.934 1.00 54.04 A ATOM 1147 OD2 ASP 126 38.606 31.325 20.180 1.00 48.91 A ATOM 1148 C ASP 126 35.989 29.316 17.462 1.00 41.55 A ATOM 1149 O ASP 126 34.837 29.454 17.851 1.00 44.74 A ATOM 1150 N VAL 127 36.299 28.613 16.377 1.00 39.15 A ATOM 1151 H VAL 127 37.230 28.483 16.132 0.00 0.00 A ATOM 1152 CA VAL 127 35.274 28.021 15.530 1.00 37.59 A ATOM 1153 CB VAL 127 35.236 28.698 14.163 1.00 37.64 A ATOM 1154 CG1 VAL 127 34.189 28.055 13.304 1.00 40.53 A ATOM 1155 CG2 VAL 127 34.934 30.164 14.315 1.00 40.48 A ATOM 1156 C VAL 127 35.475 26.535 15.292 1.00 37.16 A ATOM 1157 O VAL 127 36.521 26.104 14.805 1.00 34.79 A ATOM 1159 H ASN 128 33.618 26.136 15.969 0.00 0.00 A ATOM 1160 CA ASN 128 34.487 24.317 15.391 1.00 39.61 A ATOM 1161 CB ASN 128 34.546 23.609 16.736 1.00 43.62 A ATOM 1162 CG ASN 128 34.847 22.134 16.597 1.00 47.36 A ATOM 1163 OD1 ASN 128 35.815 21.754 15.942 1.00 49.87 A ATOM 1164 ND2 ASK 128 34.022 21.293 17.213 1.00 49.51 A ATOM 1165 HD21 ASN 128 33.277 21.700 17.717 0.00 0.00 A ATOM 1166 HD22 ASN 128 34.186 20.329 17.138 0.00 0.00 A ATOM 1167 C ASN 128 33.258 23.850 14.608 1.00 38.87 A ATOM 1168 O ASN 128 32.156 24.389 14.783 1.00 41.23 A ATOM 1169 N VAL 129 33.447 22.871 13.726 1.00 34.70 A ATOM 1170 H VAL 129 34.326 22.448 13.622 0.00 0.00 A ATOM 1171 CA VAL 129 32.358 22.333 12.915 1.00 29.76 A ATOM 1172 CB VAL 129 32.398 22.904 11.497 1.00 26.47 A ATOM 1173 CG1 VAL 129 31.369 22.227 10.607 1.00 25.24 A ATOM 1174 CG2 VAL 129 32.148 24.371 11.540 1.00 23.29 A ATOM 1175 C VAL 129 32.579 20.836 12.855 1.00 31.02 A ATOM 1176 O VAL 129 33.707 20.385 12.693 1.00 33.10 A ATOM 1177 N LYS 130 31.524 20.058 13.035 1.00 31.47 A ATOM 1178 H LYS 130 30.636 20.451 13.167 0.00 0.00 A ATOM 1179 CA LYS 130 31.648 18.603 12.990 1.00 34.37 A ATOM 1180 CB LYS 130 31.651 18.021 14.401 1.00 36.93 A ATOM 1181 CG LYS 130 30.347 18.230 15.167 1.00 39.60 A ATOM 1182 CD LYS 130 30.451 17.711 16.593 1.00 39.50 A ATOM 1183 CE LYS 130 31.108 18.727 17.468 1.00 38.44 A ATOM 1184 NZ LYS 130 30.228 19.910 17.624 1.00 34.84 A ATOM 1185 HZ1 LYS 130 30.776 20.562 18.223 0.00 0.00 A ATOM 1186 HZ2 LYS 130 29.369 19.708 18.157 0.00 0.00 A ATOM 1187 HZ3 LYS 130 30.067 20.458 16.757 0.00 0.00 A ATOM 1188 C LYS 130 30.439 18.097 12.241 1.00 35.86 A ATOM 1189 O LYS 130 29.493 18.864 12.028 1.00 39.30 A ATOM 1190 N ALA 131 30.435 16.826 11.858 1.00 33.92 A ATOM 1191 H ALA 131 31.181 16.219 12.097 0.00 0.00 A ATOM 1192 CA ALA 131 29.295 16.296 11.133 1.00 32.77 A ATOM 1193 CB ALA 131 29.614 16.179 9.680 1.00 30.18 A ATOM 1194 C ALA 131 28.891 14.957 11.674 1.00 34.79 A ATOM 1195 O ALA 131 29.674 14.297 12.349 1.00 37.48 A ATOM 1196 N THE 132 27.660 14.561 11.385 1.00 36.62 A ATOM 1197 H THR 132 27.051 15.132 10.873 0.00 0.00 A ATOM 1198 CA THR 132 27.156 13.275 11.820 1.00 39.88 A ATOM 1199 CB THR 132 26.659 13.322 13.262 1.00 41.64 A ATOM 1200 OG1 THR 132 26.281 11.999 13.662 1.00 47.04 A ATOM 1201 HG1 THR 132 25.380 11.738 13.434 0.00 0.00 A ATOM 1202 CG2 THR 132 25.437 14.232 13.384 1.00 42.12 A ATOM 1203 C THR 132 25.982 12.828 10.966 1.00 41.21 A ATOM 1204 O THR 132 25.261 13.659 10.418 1.00 41.28 A ATOM 1205 N THR 133 25.781 11.516 10.874 1.00 42.73 A ATOM 1206 H THR 133 26.368 10.909 11.368 0.00 0.00 A ATOM 1207 CA THR 133 24.652 10.973 10.123 1.00 44.20 A ATOM 1208 CB THR 133 25.037 9.740 9.294 1.00 45.94 A ATOM 1209 OG1 THR 133 25.124 8.601 10.152 1.00 47.84 A ATOM 1210 HG1 THR 133 25.859 8.546 10.784 0.00 0.00 A ATOM 1211 CG2 THR 133 26.368 9.930 8.614 1.00 48.01 A ATOM 1212 C THR 133 23.680 10.480 11.179 1.00 42.86 A ATOM 1213 O THR 133 24.024 10.412 12.357 1.00 46.33 A ATOM 1214 N THR 134 22.481 10.112 10.774 1.00 40.04 A ATOM 1215 H THR 134 22.171 10.213 9.855 0.00 0.00 A ATOM 1216 CA THR 134 21.539 9.589 11.738 1.00 39.32 A ATOM 1217 CB THR 134 20.263 10.349 11.671 1.00 36.35 A ATOM 1218 OG1 THR 134 19.917 10.569 10.297 1.00 34.92 A ATOM 1219 HG1 THR 134 18.946 10.524 10.242 0.00 0.00 A ATOM 1220 CG2 THR 134 20.462 11.663 12.350 1.00 34.64 A ATOM 1221 C THR 134 21.328 8.110 11.437 1.00 43.18 A ATOM 1222 O THR 134 20.249 7.551 11.661 1.00 44.18 A ATOM 1223 N GLU 135 22.395 7.494 10.925 1.00 43.98 A ATOM 1224 H GLU 135 23.248 7.967 10.836 0.00 0.00 A ATOM 1225 CA GLU 135 22.444 6.084 10.557 1.00 43.99 A ATOM 1226 CB GLU 135 22.623 5.206 11.795 1.00 47.33 A ATOM 1227 CG GLU 135 23.763 5.627 12.726 1.00 57.69 A ATOM 1228 CD GLU 135 25.166 5.301 12.214 1.00 63.44 A ATOM 1229 OE1 GLU 135 26.092 5.235 13.053 1.00 67.71 A ATOM 1230 OE2 GLU 135 25.360 5.121 10.988 1.00 69.59 A ATOM 1231 C GLU 135 21.226 5.655 9.767 1.00 42.57 A ATOM 1232 O GLU 135 20.410 4.860 10.219 1.00 44.24 A ATOM 1233 N LYS 136 21.066 6.239 8.597 1.00 41.04 A ATOM 1234 H LYS 136 21.742 6.854 8.272 0.00 0.00 A ATOM 1235 CA LYS 136 19.943 5.898 7.756 1.00 41.08 A ATOM 1236 CB LYS 136 20.085 4.458 7.300 1.00 44.47 A ATOM 1237 CG LYS 136 21.165 4.259 6.250 1.00 49.59 A ATOM 1238 CD LYS 136 20.704 4.877 4.955 1.00 57.33 A ATOM 1239 CE LYS 136 21.477 4.350 3.764 1.00 65.59 A ATOM 1240 NZ LYS 136 20.880 4.888 2.498 1.00 70.82 A ATOM 1241 HZ1 LYS 136 21.428 4.553 1.684 0.00 0.00 A ATOM 1242 HZ2 LYS 136 20.920 5.928 2.547 0.00 0.00 A ATOM 1243 HZ3 LYS 136 19.886 4.593 2.422 0.00 0.00 A ATOM 1244 C LYS 136 18.553 6.145 8.345 1.00 39.36 A ATOM 1245 O LYS 136 17.567 6.033 7.632 1.00 41.15 A ATOM 1246 N LEU 137 18.469 6.502 9.622 1.00 37.10 A ATOM 1247 H LEU 137 19.246 6.594 10.203 0.00 0.00 A ATOM 1248 CA LEU 137 17.182 6.788 10.248 1.00 35.46 A ATOM 1249 CB LEU 137 17.265 6.588 11.760 1.00 33.24 A ATOM 1250 CG LEU 137 17.709 5.239 12.257 1.00 30.79 A ATOM 1251 CD1 LEU 137 17.842 5.261 13.739 1.00 33.51 A ATOM 1252 CD2 LEU 137 16.684 4.266 11.864 1.00 32.33 A ATOM 1253 C LEU 137 16.764 8.245 10.015 1.00 35.18 A ATOM 1254 O LEU 137 17.612 9.146 9.911 1.00 33.95 A ATOM 1255 N GLY 138 15.455 8.473 9.986 1.00 32.70 A ATOM 1256 H GLY 138 14.876 7.692 10.062 0.00 0.00 A ATOM 1257 CA GLY 138 14.933 9.821 9.836 1.00 34.20 A ATOM 1258 C GLY 138 14.977 10.466 8.472 1.00 34.94 A ATOM 1259 O GLY 138 15.567 9.911 7.554 1.00 37.46 A ATOM 1260 N PHE 139 14.382 11.654 8.344 1.00 32.96 A ATOM 1261 H PHE 139 13.997 12.097 9.125 0.00 0.00 A ATOM 1262 CA PHE 139 14.353 12.334 7.058 1.00 31.79 A ATOM 1263 CB PHE 139 13.550 13.633 7.100 1.00 33.06 A ATOM 1264 CG PHE 139 14.207 14.760 7.860 1.00 34.50 A ATOM 1265 CD1 PHE 139 15.048 15.652 7.218 1.00 34.41 A ATOM 1266 CD2 PHE 139 13.915 14.983 9.196 1.00 32.34 A ATOM 1267 CE1 PHE 139 15.575 16.747 7.897 1.00 34.13 A ATOM 1268 CE2 PHE 139 14.447 16.085 9.877 1.00 30.58 A ATOM 1269 CZ PHE 139 15.271 16.962 9.227 1.00 29.75 A ATOM 1270 C PHE 139 15.760 12.592 6.636 1.00 32.63 A ATOM 1271 O PHE 139 16.067 12.581 5.453 1.00 31.67 A ATOM 1272 N THR 140 16.618 12.817 7.619 1.00 33.73 A ATOM 1273 H THR 140 16.352 12.832 8.557 0.00 0.00 A ATOM 1274 CA THR 140 18.013 13.045 7.331 1.00 37.52 A ATOM 1275 CB THR 140 18.785 13.458 8.571 1.00 35.72 A ATOM 1276 OG1 THR 140 18.451 12.564 9.643 1.00 39.50 A ATOM 1277 HG1 THR 140 19.095 12.696 10.349 0.00 0.00 A ATOM 1278 CG2 THR 140 18.460 14.899 8.939 1.00 32.48 A ATOM 1279 C THR 140 18.562 11.718 6.849 1.00 39.69 A ATOM 1280 O THR 140 19.229 11.661 5.812 1.00 42.90 A ATOM 1281 N GLY 141 18.252 10.653 7.585 1.00 38.94 A ATOM 1262 H GLY 141 17.718 10.748 8.398 0.00 0.00 A ATOM 1283 CA GLY 141 18.731 9.328 7.222 1.00 37.80 A ATOM 1284 C GLY 141 18.233 8.844 5.877 1.00 38.02 A ATOM 1285 O GLY 141 18.907 8.090 5.182 1.00 40.16 A ATOM 1286 N ARG 142 17.065 9.316 5.478 1.00 37.88 A ATOM 1287 H ARG 142 16.597 9.962 6.031 0.00 0.00 A ATOM 1288 CA ARG 142 16.497 8.912 4.216 1.00 35.78 A ATOM 1289 CB ARG 142 14.994 8.950 4.298 1.00 33.88 A ATOM 1290 CG ARG 142 14.504 7.962 5.292 1.00 39.95 A ATOM 1291 CD ARG 142 13.044 7.686 5.094 1.00 45.40 A ATOM 1292 NE ARG 142 12.294 8.906 5.283 1.00 45.64 A ATOM 1293 HE ARG 142 12.083 9.382 4.454 0.00 0.00 A ATOM 1294 CZ ARG 142 11.920 9.355 6.467 1.00 47.74 A ATOM 1295 NH1 ARG 142 11.256 10.493 6.549 1.00 53.62 A ATOM 1296 HH11 ARG 142 11.134 10.992 5.657 0.00 0.00 A ATOM 1297 HH12 ARG 142 10.944 10.950 7.362 0.00 0.00 A ATOM 1298 NH2 ARG 142 12.212 8.662 7.560 1.00 48.74 A ATOM 1299 HH21 ARG 142 12.725 7.804 7.452 0.00 0.00 A ATOM 1300 HH22 ARG 142 11.954 8.957 8.471 0.00 0.00 A ATOM 1301 C ARG 142 16.974 9.780 3.089 1.00 36.10 A ATOM 1302 O ARG 142 16.589 9.594 1.951 1.00 39.86 A ATOM 1303 N GLY 143 17.824 10.736 3.397 1.00 36.39 A ATOM 1304 H GLY 143 18.123 10.866 4.320 0.00 0.00 A ATOM 1305 CA GLY 143 18.321 11.603 2.351 1.00 37.56 A ATOM 1306 C GLY 143 17.290 12.616 1.912 1.00 36.28 A ATOM 1307 O GLY 143 17.405 13.182 0.824 1.00 40.14 A ATOM 1308 N GLY 144 16.313 12.876 2.770 1.00 35.27 A ATOM 1309 H GLU 144 16.275 12.401 3.620 0.00 0.00 A ATOM 1310 CA GLU 144 15.272 13.824 2.464 1.00 34.37 A ATOM 1311 CB GLU 144 14.033 13.520 3.280 1.00 34.26 A ATOM 1312 CG GLU 144 13.478 12.145 2.962 1.00 38.03 A ATOM 1313 CD GLU 144 12.238 11.787 3.754 1.00 42.96 A ATOM 1314 OE1 GLU 144 11.577 10.780 3.393 1.00 41.79 A ATOM 1315 OE2 GLU 144 11.924 12.492 4.750 1.00 46.37 A ATOM 1316 C GLU 144 15.707 15.257 2.651 1.00 35.77 A ATOM 1317 O GLU 144 15.247 16.128 1.921 1.00 39.52 A ATOM 1318 N GLY 145 16.625 15.507 3.580 1.00 35.09 A ATOM 1319 H GLY 145 17.009 14.780 4.115 0.00 0.00 A ATOM 1320 CA GLY 145 17.090 16.869 3.822 1.00 34.50 A ATOM 1321 C GLY 145 18.285 16.887 4.753 1.00 34.83 A ATOM 1322 O GLY 145 18.782 15.821 5.102 1.00 39.97 A ATOM 1323 N ILE 146 18.791 18.060 5.117 1.00 33.76 A ATOM 1324 H ILE 146 18.371 18.889 4.799 0.00 0.00 A ATOM 1325 CA ILE 146 19.939 18.145 6.024 1.00 34.74 A ATOM 1326 CB ILE 146 21.161 18.867 5.407 1.00 34.28 A ATOM 1327 CG2 ILE 146 22.243 19.020 6.431 1.00 36.35 A ATOM 1328 CG1 ILE 146 21.791 18.064 4.289 1.00 34.71 A ATOM 1329 CD1 ILE 146 23.060 18.701 3.783 1.00 33.05 A ATOM 1330 C ILE 146 19.484 19.013 7.169 1.00 36.16 A ATOM 1331 O ILE 146 18.691 19.935 6.964 1.00 41.73 A ATOM 1332 N ALA 147 19.967 18.730 8.371 1.00 33.96 A ATOM 1333 H ALA 147 20.619 18.001 8.484 0.00 0.00 A ATOM 1334 CA ALA 147 19.610 19.521 9.538 1.00 31.32 A ATOM 1335 CB ALA 147 18.856 18.678 10.532 1.00 30.85 A ATOM 1336 C ALA 147 20.934 19.942 10.116 1.00 30.81 A ATOM 1337 O ALA 147 21.961 19.398 9.738 1.00 33.32 A ATOM 1338 N CYS 148 20.936 20.892 11.034 1.00 30.12 A ATOM 1339 H CYS 148 20.103 21.335 11.304 0.00 0.00 A ATOM 1340 CA CYS 148 22.189 21.323 11.623 1.00 30.27 A ATOM 1341 CB CYS 148 22.932 22.211 10.645 1.00 31.14 A ATOM 1342 SG CYS 148 24.419 22.923 11.321 1.00 43.66 A ATOM 1343 C CYS 148 21.935 22.072 12.905 1.00 29.41 A ATOM 1344 O CYS 148 21.019 22.886 12.967 1.00 31.66 A ATOM 1345 N GLU 149 22.694 21.755 13.947 1.00 29.29 A ATOM 1346 H GLU 149 23.399 21.085 13.851 0.00 0.00 A ATOM 1347 CA GLU 149 22.537 22.427 15.234 1.00 31.44 A ATOM 1348 CB GLU 149 22.436 21.437 16.371 1.00 29.41 A ATOM 1349 CG GLU 149 21.199 20.642 16.368 1.00 35.53 A ATOM 1350 CD GLU 149 20.853 20.201 17.748 1.00 39.71 A ATOM 1351 OE1 GLU 149 20.825 21.085 18.628 1.00 41.10 A ATOM 1352 OE2 GLU 149 20.667 18.984 17.956 1.00 42.98 A ATOM 1353 C GLU 149 23.767 23.243 15.478 1.00 32.40 A ATOM 1354 O GLU 149 24.812 22.979 14.875 1.00 35.98 A ATOM 1355 N ALA 150 23.676 24.183 16.410 1.00 30.12 A ATOM 1356 H ALA 150 22.828 24.328 16.884 0.00 0.00 A ATOM 1357 CA ALA 150 24.824 25.010 16.722 1.00 29.19 A ATOM 1358 CB ALA 150 24.989 26.078 15.666 1.00 28.98 A ATOM 1359 C ALA 150 24.675 25.648 18.085 1.00 29.18 A ATOM 1360 O ALA 150 23.562 25.922 18.539 1.00 30.94 A ATOM 1361 N VAL 151 25.784 25.805 18.780 1.00 28.02 A ATOM 1362 H VAL 151 26.652 25.526 18.422 0.00 0.00 A ATOM 1363 CA VAL 151 25.740 26.455 20.064 1.00 30.70 A ATOM 1364 CB VAL 151 26.035 25.517 21.211 1.00 30.22 A ATOM 1365 CG1 VAL 151 24.902 24.533 21.378 1.00 29.56 A ATOM 1366 CG2 VAL 151 27.351 24.826 20.980 1.00 29.53 A ATOM 1367 C VAL 151 26.831 27.478 19.973 1.00 33.91 A ATOM 1368 O VAL 151 27.801 27.282 19.241 1.00 34.96 A ATOM 1369 N ALA 152 26.659 28.575 20.698 1.00 37.05 A ATOM 1370 H ALA 152 25.865 28.651 21.273 0.00 0.00 A ATOM 1371 CA ALA 152 27.617 29.672 20.703 1.00 37.81 A ATOM 1372 CB ALA 152 27.176 30.734 19.730 1.00 37.51 A ATOM 1373 C ALA 152 27.705 30.264 22.099 1.00 38.53 A ATOM 1374 O ALA 152 26.764 30.148 22.899 1.00 40.62 A ATOM 1375 N LEU 153 28.832 30.901 22.383 1.00 37.52 A ATOM 1376 H LEU 153 29.534 30.961 21.703 0.00 0.00 A ATOM 1377 CA LEU 153 29.063 31.528 23.671 1.00 35.79 A ATOM 1378 CB LEU 153 30.047 30.695 24.458 1.00 37.41 A ATOM 1379 CG LEU 153 30.367 31.053 25.902 1.00 42.45 A ATOM 1380 CD1 LEU 153 30.932 29.827 26.608 1.00 43.24 A ATOM 1381 CD2 LEU 153 31.377 32.187 25.939 1.00 47.27 A ATOM 1382 C LEU 153 29.636 32.895 23.361 1.00 36.48 A ATOM 1383 O LEU 153 30.630 33.001 22.643 1.00 37.54 A ATOM 1384 N LEU 154 28.931 33.937 23.788 1.00 36.82 A ATOM 1385 H LEU 154 28.113 33.771 24.286 0.00 0.00 A ATOM 1386 CA LEU 154 29.348 35.315 23.566 1.00 36.27 A ATOM 1387 CB LEU 154 28.182 36.173 23.098 1.00 31.06 A ATOM 1388 CG LEU 154 27.513 35.822 21.780 1.00 27.71 A ATOM 1389 CD1 LEU 154 26.347 36.761 21.550 1.00 23.79 A ATOM 1390 CD2 LEU 154 28.517 35.901 20.658 1.00 27.16 A ATOM 1391 C LEU 154 29.863 35.870 24.880 1.00 39.40 A ATOM 1392 O LEU 154 29.534 35.363 25.956 1.00 38.64 A ATOM 1393 N ILE 155 30.590 36.975 24.791 1.00 43.20 A ATOM 1394 H ILE 155 30.700 37.408 23.928 0.00 0.00 A ATOM 1395 CA ILE 155 31.188 37.603 25.955 1.00 45.95 A ATOM 1396 CB ILE 155 32.692 37.389 25.902 1.00 46.34 A ATOM 1397 CG2 ILE 155 33.393 38.287 26.857 1.00 48.78 A ATOM 1398 CG1 ILE 155 33.001 35.933 26.216 1.00 48.32 A ATOM 1399 CD1 ILE 155 34.445 35.599 26.051 1.00 53.04 A ATOM 1400 C ILE 155 30.870 39.091 26.032 1.00 48.60 A ATOM 1401 O ILE 155 30.396 39.682 25.054 1.00 53.70 A ATOM 1402 ZN ZN 156 17.609 27.810 6.962 1.00 57.72 A ATOM 1403 OZN OZN 157 16.132 28.999 7.358 1.00 47.02 A ATOM 1404 N1 CYT 669 8.409 30.546 12.853 1.00 37.71 A ATOM 1405 C2 CYT 669 7.205 30.577 13.498 1.00 38.02 A ATOM 1406 N3 CYT 669 6.468 29.456 13.776 1.00 36.07 A ATOM 1407 C4 CYT 669 6.942 28.257 13.398 1.00 34.04 A ATOM 1408 C5 CYT 669 8.162 28.171 12.744 1.00 34.45 A ATOM 1409 C6 CYT 669 8.846 29.348 12.499 1.00 35.16 A ATOM 1410 O2 CYT 669 6.727 31.652 13.861 1.00 42.67 A ATOM 1411 N4 CYT 669 6.223 27.165 13.661 1.00 32.17 A ATOM 1412 C1* CYT 669 9.156 31.793 12.571 1.00 42.42 A ATOM 1413 C2* CYT 669 10.523 31.798 13.173 1.00 46.88 A ATOM 1414 O2* CYT 669 10.470 32.376 14.449 1.00 49.90 A ATOM 1415 C3* CYT 669 11.380 32.535 12.198 1.00 48.07 A ATOM 1416 C4* CYT 669 10.571 32.575 10.924 1.00 49.22 A ATOM 1417 O4* CYT 669 9.343 31.958 11.197 1.00 44.89 A ATOM 1418 O3* CYT 669 11.568 33.892 12.527 1.00 48.56 A ATOM 1419 C5* CYT 669 11.457 31.844 10.071 1.00 55.25 A ATOM 1420 O5* CYT 669 11.423 30.476 10.252 1.00 59.02 A END

[0234] ANNEX 2 Coordinates of structure mgcdp2 ATOM 1 CB MET 1 29.813 33.877 29.728 1.00 45.57 A ATOM 2 CG MET 1 31.325 33.953 29.920 1.00 54.42 A ATOM 3 SD MET 1 32.281 33.696 28.405 1.00 65.45 A ATOM 4 CE MET 1 34.005 33.566 29.075 1.00 65.04 A ATOM 5 C MET 1 27.701 34.792 28.813 1.00 37.02 A ATOM 6 O MET 1 26.910 34.731 29.750 1.00 37.06 A ATOM 7 HT1 MET 1 28.715 36.015 30.806 0.00 0.00 A ATOM 8 HT2 MET 1 28.784 37.085 29.510 0.00 0.00 A ATOM 9 N MET 1 29.272 36.294 29.969 1.00 38.60 A ATOM 10 HT3 MET 1 30.254 36.509 30.210 0.00 0.00 A ATOM 11 CA MET 1 29.168 35.100 29.075 1.00 39.50 A ATOM 12 N ARG 2 27.337 34.630 27.544 1.00 33.80 A ATOM 13 H ARG 2 27.977 34.640 26.808 0.00 0.00 A ATOM 14 CA ARG 2 25.966 34.314 27.162 1.00 31.46 A ATOM 15 CB ARG 2 25.254 35.548 26.589 1.00 30.37 A ATOM 16 CG ARG 2 24.801 36.496 27.688 1.00 30.99 A ATOM 17 CD ARG 2 24.011 37.675 27.172 1.00 37.34 A ATOM 18 NE ARG 2 22.720 37.297 26.602 1.00 41.01 A ATOM 19 HE ARG 2 22.757 36.738 25.798 0.00 0.00 A ATOM 20 CZ ARG 2 21.531 37.625 27.110 1.00 42.32 A ATOM 21 NH1 ARG 2 20.424 37.213 26.492 1.00 38.62 A ATOM 22 HH11 ARG 2 20.475 36.646 25.667 0.00 0.00 A ATOM 23 HH12 ARG 2 19.519 37.447 26.837 0.00 0.00 A ATOM 24 NH2 ARG 2 21.449 38.304 28.261 1.00 42.19 A ATOM 25 HH21 ARG 2 22.237 38.585 28.802 0.00 0.00 A ATOM 26 HH22 ARG 2 20.557 38.586 28.658 0.00 0.00 A ATOM 27 C ARG 2 25.964 33.136 26.193 1.00 29.80 A ATOM 28 O ARG 2 26.828 33.041 25.330 1.00 29.69 A ATOM 29 N ILE 3 24.990 32.244 26.354 1.00 29.64 A ATOM 30 H ILE 3 24.250 32.455 26.949 0.00 0.00 A ATOM 31 CA ILE 3 24.860 31.022 25.560 1.00 27.25 A ATOM 32 CB ILE 3 24.577 29.828 26.515 1.00 29.21 A ATOM 33 CG2 ILE 3 23.172 29.914 27.085 1.00 28.35 A ATOM 34 CG1 ILE 3 24.672 28.500 25.788 1.00 32.48 A ATOM 35 CD1 ILE 3 24.341 27.340 26.697 1.00 37.82 A ATOM 36 C ILE 3 23.725 31.112 24.541 1.00 25.55 A ATOM 37 O ILE 3 22.694 31.712 24.818 1.00 26.38 A ATOM 38 N GLY 4 23.898 30.475 23.390 1.00 23.53 A ATOM 39 H GLY 4 24.728 29.981 23.217 0.00 0.00 A ATOM 40 CA GLY 4 22.866 30.481 22.363 1.00 21.33 A ATOM 41 C GLY 4 22.752 29.133 21.674 1.00 21.00 A ATOM 42 O GLY 4 23.684 28.331 21.706 1.00 21.02 A ATOM 43 N HIS 5 21.612 28.868 21.050 1.00 20.99 A ATOM 44 H HIS 5 20.959 29.569 20.997 0.00 0.00 A ATOM 45 CA HIS 5 21.381 27.604 20.352 1.00 20.38 A ATOM 46 CB HIS 5 20.649 26.599 21.251 1.00 20.12 A ATOM 47 CG HIS 5 20.263 25.332 20.549 1.00 22.13 A ATOM 48 CD2 HIS 5 20.963 24.195 20.307 1.00 19.36 A ATOM 49 ND1 HIS 5 19.035 25.162 19.941 1.00 23.51 A ATOM 50 HD1 HIS 5 18.268 25.781 19.942 0.00 0.00 A ATOM 51 CE1 HIS 5 19.000 23.981 19.345 1.00 23.02 A ATOM 52 NE2 HIS 5 20.156 23.376 19.554 1.00 21.92 A ATOM 53 HE2 HIS 5 20.287 22.438 19.285 0.00 0.00 A ATOM 54 C HIS 5 20.565 27.825 19.079 1.00 22.17 A ATOM 55 O HIS 5 19.569 28.570 19.081 1.00 22.67 A ATOM 56 N GLY 6 20.983 27.172 18.000 1.00 20.95 A ATOM 57 H GLY 6 21.791 26.612 18.027 0.00 0.00 A ATOM 58 CA GLY 6 20.270 27.280 16.743 1.00 21.94 A ATOM 59 C GLY 6 20.047 25.914 16.112 1.00 22.93 A ATOM 60 O GLY 6 20.794 24.971 16.371 1.00 24.45 A ATOM 61 N PHE 7 18.994 25.787 15.318 1.00 22.51 A ATOM 62 H PHE 7 18.406 26.550 15.106 0.00 0.00 A ATOM 63 CA PHE 7 18.705 24.526 14.655 1.00 22.04 A ATOM 64 CB PHE 7 17.805 23.663 15.525 1.00 19.14 A ATOM 65 CG PHE 7 17.297 22.451 14.830 1.00 19.29 A ATOM 66 CD1 PHE 7 18.060 21.306 14.769 1.00 20.19 A ATOM 67 CD2 PHE 7 16.066 22.462 14.203 1.00 20.81 A ATOM 68 CE1 PHE 7 17.603 20.184 14.086 1.00 18.50 A ATOM 69 CE2 PHE 7 15.604 21.346 13.520 1.00 20.63 A ATOM 70 CZ PHE 7 16.372 20.208 13.461 1.00 18.39 A ATOM 71 C PHE 7 18.029 24.829 13.329 1.00 23.15 A ATOM 72 O PHE 7 17.201 25.723 13.270 1.00 27.13 A ATOM 73 N ASP 8 18.415 24.129 12.266 1.00 23.83 A ATOM 74 H ASP 8 19.109 23.441 12.347 0.00 0.00 A ATOM 75 CA ASP 8 17.809 24.350 10.955 1.00 23.43 A ATOM 76 CB ASP 8 18.536 25.467 10.211 1.00 25.38 A ATOM 77 CG ASP 8 17.756 25.996 9.002 1.00 27.54 A ATOM 78 OD1 ASP 8 18.432 26.452 8.064 1.00 29.53 A ATOM 79 OD2 ASP 8 16.494 25.995 8.970 1.00 28.60 A ATOM 80 C ASP 8 17.754 23.078 10.103 1.00 23.85 A ATOM 81 O ASP 8 18.473 22.102 10.351 1.00 22.67 A ATOM 82 N VAL 9 16.857 23.089 9.122 1.00 22.84 A ATOM 83 H VAL 9 16.298 23.887 9.002 0.00 0.00 A ATOM 84 CA VAL 9 16.648 21.971 8.224 1.00 21.50 A ATOM 85 CB VAL 9 15.465 21.088 8.699 1.00 20.53 A ATOM 86 CG1 VAL 9 15.109 20.034 7.650 1.00 18.50 A ATOM 87 CG2 VAL 9 15.794 20.431 10.014 1.00 19.25 A ATOM 88 C VAL 9 16.277 22.520 6.863 1.00 23.27 A ATOM 89 O VAL 9 15.648 23.580 6.763 1.00 25.63 A ATOM 90 N HIS 10 16.756 21.847 5.819 1.00 25.28 A ATOM 91 H HIS 10 17.345 21.075 5.997 0.00 0.00 A ATOM 92 CA HIS 10 16.435 22.177 4.423 1.00 24.90 A ATOM 93 CB HIS 10 17.402 23.179 3.780 1.00 24.17 A ATOM 94 CG HIS 10 17.162 24.590 4.223 1.00 27.36 A ATOM 95 CD2 HIS 10 17.793 25.355 5.147 1.00 28.24 A ATOM 96 ND1 HIS 10 16.084 25.329 3.789 1.00 26.78 A ATOM 97 HD1 HIS 10 15.474 25.012 3.070 0.00 0.00 A ATOM 98 CE1 HIS 10 16.055 26.483 4.433 1.00 29.23 A ATOM 99 NE2 HIS 10 17.081 26.527 5.267 1.00 31.54 A ATOM 100 C HIS 10 16.328 20.879 3.643 1.00 24.81 A ATOM 101 O HIS 10 17.037 19.900 3.919 1.00 24.91 A ATOM 102 N ALA 11 15.324 20.835 2.780 1.00 24.08 A ATOM 103 H ALA 11 14.735 21.608 2.675 0.00 0.00 A ATOM 104 CA ALA 11 15.054 19.666 1.976 1.00 23.13 A ATOM 105 CB ALA 11 13.569 19.596 1.674 1.00 22.04 A ATOM 106 C ALA 11 15.848 19.623 0.687 1.00 23.70 A ATOM 107 O ALA 11 16.144 20.652 0.087 1.00 24.62 A ATOM 108 N PHE 12 16.199 18.418 0.269 1.00 25.49 A ATOM 109 H PHE 12 15.926 17.631 0.789 0.00 0.00 A ATOM 110 CA PHE 12 16.913 18.235 −0.975 1.00 26.38 A ATOM 111 CB PHE 12 17.452 16.812 −1.087 1.00 23.20 A ATOM 112 CG PHE 12 18.734 16.608 −0.363 1.00 20.10 A ATOM 113 CD1 PHE 12 19.812 17.449 −0.597 1.00 19.79 A ATOM 114 CD2 PHE 12 18.858 15.614 0.577 1.00 17.04 A ATOM 115 CE1 PHE 12 20.994 17.303 0.102 1.00 19.68 A ATOM 116 CE2 PHE 12 20.037 15.462 1.283 1.00 18.75 A ATOM 117 CZ PHE 12 21.107 16.311 1.044 1.00 19.49 A ATOM 118 C PHE 12 15.925 18.502 −2.088 1.00 29.81 A ATOM 119 O PHE 12 14.723 18.259 −1.941 1.00 31.17 A ATOM 120 N GLY 13 16.429 19.027 −3.193 1.00 34.56 A ATOM 121 H GLY 13 17.376 19.242 −3.267 0.00 0.00 A ATOM 122 CA GLY 13 15.583 19.324 −4.327 1.00 36.61 A ATOM 123 C GLY 13 16.433 19.902 −5.426 1.00 39.05 A ATOM 124 O GLY 13 17.307 20.735 −5.167 1.00 41.03 A ATOM 125 N GLY 14 16.211 19.426 −6.646 1.00 40.90 A ATOM 126 H GLY 14 15.553 18.717 −6.775 0.00 0.00 A ATOM 127 CA GLY 14 16.970 19.915 −7.782 1.00 42.80 A ATOM 128 C GLY 14 18.319 19.251 −7.962 1.00 43.75 A ATOM 129 O GLY 14 18.552 18.144 −7.472 1.00 42.97 A ATOM 130 N GLU 15 19.206 19.954 −8.655 1.00 46.32 A ATOM 131 H GLU 15 18.977 20.840 −8.990 0.00 0.00 A ATOM 132 CA GLU 15 20.551 19.474 −8.940 1.00 49.76 A ATOM 133 CB GLU 15 20.952 19.898 −10.359 1.00 57.48 A ATOM 134 CG GLU 15 20.143 19.244 −11.477 1.00 67.67 A ATOM 135 CD GLU 15 20.382 17.740 −11.569 1.00 74.77 A ATOM 136 OE1 GLU 15 19.392 16.969 −11.487 1.00 78.99 A ATOM 137 OE2 GLU 15 21.561 17.332 −11.724 1.00 78.94 A ATOM 138 C GLU 15 21.573 20.023 −7.945 1.00 47.00 A ATOM 139 O GLU 15 21.358 21.083 −7.348 1.00 47.60 A ATOM 140 N GLY 16 22.681 19.305 −7.774 1.00 43.47 A ATOM 141 H GLY 16 22.785 18.476 −8.289 0.00 0.00 A ATOM 142 CA GLY 16 23.718 19.756 −6.867 1.00 38.10 A ATOM 143 C GLY 16 24.393 20.977 −7.453 1.00 36.67 A ATOM 144 O GLY 16 24.060 21.389 −8.566 1.00 37.70 A ATOM 145 N CPR 17 25.376 21.564 −6.760 1.00 33.07 A ATOM 146 CD CPR 17 26.058 22.731 −7.341 1.00 28.03 A ATOM 147 CA CPR 17 25.957 21.228 −5.463 1.00 31.17 A ATOM 148 CB CPR 17 27.313 21.901 −5.548 1.00 30.73 A ATOM 149 CG CPR 17 26.963 23.180 −6.217 1.00 28.65 A ATOM 150 C CPR 17 25.137 21.854 −4.342 1.00 30.88 A ATOM 151 O CPR 17 24.112 22.503 −4.585 1.00 34.56 A ATOM 152 N ILE 18 25.598 21.673 −3.116 1.00 27.52 A ATOM 153 H ILE 18 26.428 21.172 −2.963 0.00 0.00 A ATOM 154 CA ILE 18 24.926 22.240 −1.972 1.00 22.91 A ATOM 155 CB ILE 18 24.549 21.152 −0.938 1.00 21.47 A ATOM 156 CG2 ILE 18 23.545 20.206 −1.524 1.00 20.06 A ATOM 157 CG1 ILE 18 25.773 20.361 −0.485 1.00 19.34 A ATOM 158 CD1 ILE 18 25.435 19.282 0.516 1.00 14.57 A ATOM 159 C ILE 18 25.921 23.190 −1.368 1.00 22.37 A ATOM 160 O ILE 18 27.106 23.065 −1.629 1.00 25.80 A ATOM 161 N ILE 19 25.454 24.186 −0.630 1.00 22.84 A ATOM 162 H ILE 19 24.495 24.313 −0.477 0.00 0.00 A ATOM 163 CA ILE 19 26.371 25.109 0.025 1.00 19.61 A ATOM 164 CB ILE 19 26.032 26.556 −0.288 1.00 19.09 A ATOM 165 CG2 ILE 19 27.120 27.451 0.202 1.00 15.64 A ATOM 166 CG1 ILE 19 25.878 26.752 −1.797 1.00 19.94 A ATOM 167 CD1 ILE 19 27.121 26.566 −2.579 1.00 23.12 A ATOM 168 C ILE 19 26.173 24.868 1.511 1.00 20.51 A ATOM 169 O ILE 19 25.039 24.911 1.986 1.00 20.44 A ATOM 170 N ILE 20 27.248 24.496 2.209 1.00 19.87 A ATOM 171 H ILE 20 28.107 24.400 1.745 0.00 0.00 A ATOM 172 CA ILE 20 27.205 24.234 3.647 1.00 19.21 A ATOM 173 CB ILE 20 27.323 22.731 3.973 1.00 20.17 A ATOM 174 CG2 ILE 20 27.141 22.514 5.480 1.00 16.96 A ATOM 175 CG1 ILE 20 26.261 21.913 3.233 1.00 21.44 A ATOM 176 CD1 ILE 20 24.845 22.059 3.806 1.00 19.65 A ATOM 177 C ILE 20 28.408 24.894 4.293 1.00 20.78 A ATOM 178 O ILE 20 29.540 24.605 3.923 1.00 24.00 A ATOM 179 N GLY 21 28.176 25.756 5.276 1.00 20.89 A ATOM 180 H GLY 21 27.252 25.979 5.506 0.00 0.00 A ATOM 181 CA GLY 21 29.281 26.427 5.943 1.00 18.56 A ATOM 182 C GLY 21 29.993 27.325 4.961 1.00 19.68 A ATOM 183 O GLY 21 31.145 27.685 5.146 1.00 21.98 A ATOM 184 N GLY 22 29.287 27.706 3.908 1.00 21.47 A ATOM 185 H GLY 22 28.349 27.438 3.820 0.00 0.00 A ATOM 186 CA GLY 22 29.868 28.560 2.894 1.00 22.19 A ATOM 187 C GLY 22 30.574 27.782 1.797 1.00 24.59 A ATOM 188 O GLY 22 30.942 28.368 0.786 1.00 27.44 A ATOM 189 N VAL 23 30.717 26.465 1.961 1.00 23.88 A ATOM 190 H VAL 23 30.346 26.036 2.760 0.00 0.00 A ATOM 191 CA VAL 23 31.409 25.619 0.991 1.00 19.56 A ATOM 192 CB VAL 23 32.246 24.548 1.722 1.00 15.76 A ATOM 193 CG1 VAL 23 33.016 23.716 0.748 1.00 17.49 A ATOM 194 CG2 VAL 23 33.223 25.210 2.644 1.00 14.82 A ATOM 195 C VAL 23 30.500 24.958 −0.043 1.00 22.85 A ATOM 196 O VAL 23 29.450 24.398 0.287 1.00 27.11 A ATOM 197 N ARG 24 30.871 25.080 −1.310 1.00 23.92 A ATOM 198 H ARG 24 31.661 25.598 −1.506 0.00 0.00 A ATOM 199 CA ARG 24 30.106 24.484 −2.391 1.00 25.47 A ATOM 200 CB ARG 24 30.402 25.196 −3.700 1.00 28.09 A ATOM 201 CG ARG 24 29.782 24.511 −4.888 1.00 38.07 A ATOM 202 CD ARG 24 30.126 25.209 −6.195 1.00 44.99 A ATOM 203 NE ARG 24 28.998 25.997 −6.679 1.00 53.12 A ATOM 204 HE ARG 24 28.726 26.726 −6.075 0.00 0.00 A ATOM 205 CZ ARG 24 28.378 25.786 −7.836 1.00 56.13 A ATOM 206 NH1 ARG 24 27.351 26.558 −8.179 1.00 57.79 A ATOM 207 HH11 ARG 24 27.042 27.300 −7.576 0.00 0.00 A ATOM 208 HH12 ARG 24 26.848 26.443 −9.039 0.00 0.00 A ATOM 209 NH2 ARG 24 28.796 24.816 −8.655 1.00 60.85 A ATOM 210 HH21 ARG 24 29.582 24.252 −8.388 0.00 0.00 A ATOM 211 HH22 ARG 24 28.358 24.615 −9.533 0.00 0.00 A ATOM 212 C ARG 24 30.546 23.037 −2.443 1.00 26.16 A ATOM 213 O ARG 24 31.670 22.733 −2.839 1.00 31.30 A ATOM 214 N ILE 25 29.691 22.157 −1.949 1.00 25.63 A ATOM 215 H ILE 25 28.835 22.476 −1.606 0.00 0.00 A ATOM 216 CA ILE 25 29.983 20.734 −1.871 1.00 21.72 A ATOM 217 CB ILE 25 29.537 20.176 −0.505 1.00 19.56 A ATOM 218 CG2 ILE 25 29.806 18.703 −0.436 1.00 19.72 A ATOM 219 CG1 ILE 25 30.247 20.919 0.633 1.00 16.60 A ATOM 220 CD1 ILE 25 29.763 20.551 2.017 1.00 12.26 A ATOM 221 C ILE 25 29.244 19.982 −2.948 1.00 23.33 A ATOM 222 O ILE 25 28.020 20.032 −3.021 1.00 27.56 A ATOM 223 N PRO 26 29.973 19.294 −3.824 1.00 22.69 A ATOM 224 CD PRO 26 31.436 19.182 −3.894 1.00 21.57 A ATOM 225 CA PRO 26 29.341 18.532 −4.899 1.00 21.47 A ATOM 226 CB PRO 26 30.537 17.947 −5.634 1.00 19.51 A ATOM 227 CG PRO 26 31.597 17.884 −4.585 1.00 19.72 A ATOM 228 C PRO 26 28.419 17.436 −4.371 1.00 22.68 A ATOM 229 O PRO 26 28.799 16.654 −3.493 1.00 23.18 A ATOM 230 N TYR 27 27.212 17.380 −4.918 1.00 23.70 A ATOM 231 H TYR 27 26.942 18.006 −5.622 0.00 0.00 A ATOM 232 CA TYR 27 26.234 16.389 −4.511 1.00 28.60 A ATOM 233 CB TYR 27 25.498 16.838 −3.248 1.00 28.88 A ATOM 234 CG TYR 27 24.661 15.752 −2.612 1.00 27.13 A ATOM 235 CD1 TYR 27 25.198 14.498 −2.355 1.00 26.71 A ATOM 236 CE1 TYR 27 24.435 13.499 −1.763 1.00 27.66 A ATOM 237 CD2 TYR 27 23.335 15.984 −2.261 1.00 27.81 A ATOM 238 CE2 TYR 27 22.572 15.001 −1.675 1.00 26.98 A ATOM 239 CZ TYR 27 23.126 13.762 −1.431 1.00 26.38 A ATOM 240 OH TYR 27 22.359 12.778 −0.870 1.00 29.97 A ATOM 241 HH TYR 27 22.924 11.986 −0.837 0.00 0.00 A ATOM 242 C TYR 27 25.230 16.193 −5.633 1.00 32.25 A ATOM 243 O TYR 27 24.991 17.111 −6.419 1.00 34.35 A ATOM 244 N GLU 28 24.655 14.991 −5.699 1.00 36.20 A ATOM 245 H GLU 28 24.909 14.307 −5.048 0.00 0.00 A ATOM 246 CA GLU 28 23.665 14.635 −6.720 1.00 39.28 A ATOM 247 CB GLU 28 23.253 13.167 −6.577 1.00 43.37 A ATOM 248 CG GLU 28 22.943 12.777 −5.148 1.00 52.35 A ATOM 249 CD GLU 28 22.423 11.366 −5.012 1.00 56.49 A ATOM 250 OE1 GLU 28 23.233 10.455 −4.723 1.00 59.10 A ATOM 251 OE2 GLU 28 21.195 11.182 −5.162 1.00 60.26 A ATOM 252 C GLU 28 22.428 15.520 −6.699 1.00 37.05 A ATOM 253 O GLU 28 21.847 15.794 −7.739 1.00 38.91 A ATOM 254 N LYS 29 22.012 15.940 −5.512 1.00 35.07 A ATOM 255 H LYS 29 22.514 15.706 −4.712 0.00 0.00 A ATOM 256 CA LYS 29 20.850 16.798 −5.390 1.00 33.57 A ATOM 257 CB LYS 29 19.709 16.109 −4.628 1.00 32.34 A ATOM 258 CG LYS 29 20.034 14.750 −4.034 1.00 33.71 A ATOM 259 CD LYS 29 18.798 14.142 −3.401 1.00 35.14 A ATOM 260 CE LYS 29 19.076 12.794 −2.721 1.00 37.21 A ATOM 261 NZ LYS 29 19.803 12.853 −1.405 1.00 35.28 A ATOM 262 HZ1 LYS 29 19.243 13.360 −0.686 0.00 0.00 A ATOM 263 HZ2 LYS 29 20.756 13.263 −1.495 0.00 0.00 A ATOM 264 HZ3 LYS 29 19.950 11.880 −1.083 0.00 0.00 A ATOM 265 C LYS 29 21.279 18.051 −4.669 1.00 32.71 A ATOM 266 O LYS 29 22.337 18.075 −4.046 1.00 34.22 A ATOM 267 N GLY 30 20.498 19.109 −4.831 1.00 31.32 A ATOM 268 H GLY 30 19.709 19.045 −5.406 0.00 0.00 A ATOM 269 CA GLY 30 20.783 20.363 −4.161 1.00 31.08 A ATOM 270 C GLY 30 19.795 20.554 −3.022 1.00 31.36 A ATOM 271 O GLY 30 19.040 19.634 −2.686 1.00 29.34 A ATOM 272 N LEU 31 19.796 21.738 −2.417 1.00 31.88 A ATOM 273 H LEU 31 20.374 22.455 −2.748 0.00 0.00 A ATOM 274 CA LEU 31 18.887 22.024 −1.309 1.00 31.84 A ATOM 275 CB LEU 31 19.654 22.473 −0.058 1.00 28.52 A ATOM 276 CG LEU 31 20.382 21.387 0.733 1.00 26.61 A ATOM 277 CD1 LEU 31 21.211 22.013 1.825 1.00 27.45 A ATOM 278 CD2 LEU 31 19.386 20.411 1.316 1.00 25.77 A ATOM 279 C LEU 31 17.895 23.092 −1.696 1.00 32.32 A ATOM 280 O LEU 31 18.260 24.069 −2.325 1.00 32.63 A ATOM 281 N LEU 32 16.637 22.878 −1.336 1.00 34.40 A ATOM 282 H LEU 32 16.420 22.059 −0.890 0.00 0.00 A ATOM 283 CA LEU 32 15.570 23.825 −1.607 1.00 38.00 A ATOM 284 CB LEU 32 14.248 23.087 −1.589 1.00 34.88 A ATOM 285 CG LEU 32 14.111 22.037 −2.671 1.00 36.70 A ATOM 286 CD1 LEU 32 12.834 21.261 −2.447 1.00 35.96 A ATOM 287 CD2 LEU 32 14.101 22.716 −4.028 1.00 35.85 A ATOM 288 C LEU 32 15.524 24.953 −0.563 1.00 41.28 A ATOM 289 O LEU 32 15.417 24.680 0.644 1.00 44.82 A ATOM 290 N ALA 33 15.570 26.206 −1.021 1.00 44.52 A ATOM 291 H ALA 33 15.670 26.387 −1.982 0.00 0.00 A ATOM 292 CA ALA 33 15.514 27.368 −0.126 1.00 49.53 A ATOM 293 CB ALA 33 16.752 27.385 0.780 1.00 48.41 A ATOM 294 C ALA 33 15.334 28.749 −0.819 1.00 53.33 A ATOM 295 O ALA 33 15.605 28.890 −2.016 1.00 54.77 A ATOM 296 N HIS 34 14.844 29.740 −0.051 1.00 57.06 A ATOM 297 H HIS 34 14.637 29.510 0.867 0.00 0.00 A ATOM 298 CA HIS 34 14.634 31.138 −0.500 1.00 57.83 A ATOM 299 CB HIS 34 13.932 31.943 0.637 1.00 64.24 A ATOM 300 CG HIS 34 13.749 33.430 0.392 1.00 69.95 A ATOM 301 CD2 HIS 34 14.101 34.501 1.154 1.00 69.48 A ATOM 302 ND1 HIS 34 12.993 33.945 −0.646 1.00 71.87 A ATOM 303 HD1 HIS 34 12.569 33.439 −1.370 0.00 0.00 A ATOM 304 CE1 HIS 34 12.882 35.258 −0.506 1.00 69.84 A ATOM 305 NE2 HIS 34 13.545 35.619 0.577 1.00 67.82 A ATOM 306 HE2 HIS 34 13.534 36.537 0.950 0.00 0.00 A ATOM 307 C HIS 34 16.040 31.678 −0.791 1.00 56.42 A ATOM 308 O HIS 34 16.268 32.262 −1.847 1.00 55.74 A ATOM 309 N SER 35 16.970 31.418 0.136 1.00 54.55 A ATOM 310 H SER 35 16.736 30.904 0.927 0.00 0.00 A ATOM 311 CA SER 35 18.375 31.829 0.043 1.00 51.78 A ATOM 312 CB SER 35 18.933 32.091 1.456 1.00 52.98 A ATOM 313 OG SER 35 19.009 30.889 2.226 1.00 55.70 A ATOM 314 HG SER 35 19.977 30.741 2.190 0.00 0.00 A ATOM 315 C SER 35 19.155 30.686 −0.608 1.00 49.09 A ATOM 316 O SER 35 18.644 30.005 −1.494 1.00 49.69 A ATOM 317 N ASP 36 20.390 30.481 −0.160 1.00 46.76 A ATOM 318 H ASP 36 20.844 31.094 0.457 0.00 0.00 A ATOM 319 CA ASP 36 21.235 29.397 −0.663 1.00 44.27 A ATOM 320 CB ASP 36 22.708 29.820 −0.642 1.00 42.39 A ATOM 321 CG ASP 36 23.152 30.316 0.708 1.00 42.09 A ATOM 322 OD1 ASP 36 24.296 30.809 0.794 1.00 39.99 A ATOM 323 OD2 ASP 36 22.358 30.220 1.681 1.00 43.02 A ATOM 324 C ASP 36 21.022 28.095 0.144 1.00 43.33 A ATOM 325 O ASP 36 21.672 27.064 −0.115 1.00 42.20 A ATOM 326 N GLY 37 20.130 28.170 1.140 1.00 39.97 A ATOM 327 H GLY 37 19.725 29.042 1.292 0.00 0.00 A ATOM 328 CA GLY 37 19.795 27.016 1.951 1.00 33.43 A ATOM 329 C GLY 37 20.918 26.467 2.785 1.00 30.89 A ATOM 330 O GLY 37 20.880 25.310 3.183 1.00 31.66 A ATOM 331 N ASP 38 21.898 27.304 3.089 1.00 28.48 A ATOM 332 H ASP 38 21.940 28.206 2.701 0.00 0.00 A ATOM 333 CA ASP 38 23.017 26.880 3.908 1.00 26.77 A ATOM 334 CB ASP 38 24.080 27.972 3.914 1.00 23.84 A ATOM 335 CG ASP 38 25.417 27.482 4.399 1.00 25.34 A ATOM 336 OD1 ASP 38 25.461 26.730 5.386 1.00 29.26 A ATOM 337 OD2 ASP 38 26.447 27.860 3.813 1.00 27.31 A ATOM 338 C ASP 38 22.525 26.581 5.340 1.00 28.01 A ATOM 339 O ASP 38 22.431 27.480 6.190 1.00 31.86 A ATOM 340 N VAL 39 22.167 25.326 5.590 1.00 25.58 A ATOM 341 H VAL 39 22.258 24.728 4.817 0.00 0.00 A ATOM 342 CA VAL 39 21.677 24.900 6.896 1.00 24.79 A ATOM 343 CB VAL 39 21.448 23.370 6.978 1.00 25.32 A ATOM 344 CG1 VAL 39 20.265 23.079 7.845 1.00 27.38 A ATOM 345 CG2 VAL 39 21.255 22.765 5.632 1.00 28.13 A ATOM 346 C VAL 39 22.661 25.213 8.007 1.00 25.71 A ATOM 347 O VAL 39 22.255 25.600 9.096 1.00 27.96 A ATOM 348 N ALA 40 23.950 25.016 7.742 1.00 24.49 A ATOM 349 H ALA 40 24.210 24.769 6.830 0.00 0.00 A ATOM 350 CA ALA 40 24.980 25.234 8.746 1.00 22.18 A ATOM 351 CB ALA 40 26.321 24.731 8.257 1.00 21.72 A ATOM 352 C ALA 40 25.095 26.672 9.190 1.00 23.76 A ATOM 353 O ALA 40 25.297 26.946 10.374 1.00 27.45 A ATOM 354 N LEU 41 24.989 27.606 8.255 1.00 24.01 A ATOM 355 H LEU 41 24.854 27.360 7.308 0.00 0.00 A ATOM 356 CA LEU 41 25.099 29.002 8.631 1.00 20.69 A ATOM 357 CB LEU 41 25.640 29.851 7.503 1.00 19.56 A ATOM 358 CG LEU 41 27.034 29.382 7.078 1.00 18.44 A ATOM 359 CD1 LEU 41 27.557 30.312 6.001 1.00 20.10 A ATOM 360 CD2 LEU 41 27.992 29.331 8.249 1.00 15.65 A ATOM 361 C LEU 41 23.819 29.560 9.202 1.00 22.47 A ATOM 362 O LEU 41 23.873 30.490 9.998 1.00 26.20 A ATOM 363 N HIS 42 22.668 28.991 8.852 1.00 21.14 A ATOM 364 H HIS 42 22.693 28.255 8.204 0.00 0.00 A ATOM 365 CA HIS 42 21.429 29.478 9.451 1.00 20.57 A ATOM 366 CB HIS 42 20.193 28.913 8.784 1.00 21.77 A ATOM 367 CG HIS 42 20.006 29.373 7.375 1.00 22.31 A ATOM 368 CD2 HIS 42 20.731 30.237 6.625 1.00 21.65 A ATOM 369 ND1 HIS 42 18.987 28.907 6.563 1.00 26.77 A ATOM 370 CE1 HIS 42 19.107 29.471 5.370 1.00 26.31 A ATOM 371 NE2 HIS 42 20.154 30.278 5.384 1.00 22.99 A ATOM 372 HE2 HIS 42 20.529 30.829 4.642 0.00 0.00 A ATOM 373 C HIS 42 21.436 29.052 10.899 1.00 22.19 A ATOM 374 O HIS 42 21.239 29.873 11.788 1.00 28.19 A ATOM 375 N ALA 43 21.711 27.782 11.153 1.00 20.32 A ATOM 376 H ALA 43 21.896 27.142 10.431 0.00 0.00 A ATOM 377 CA ALA 43 21.742 27.314 12.526 1.00 18.61 A ATOM 378 CB ALA 43 22.053 25.868 12.577 1.00 16.89 A ATOM 379 C ALA 43 22.750 28.114 13.326 1.00 20.49 A ATOM 380 O ALA 43 22.470 28.493 14.456 1.00 23.34 A ATOM 381 N LEU 44 23.901 28.430 12.737 1.00 21.44 A ATOM 382 H LEU 44 24.096 28.116 11.829 0.00 0.00 A ATOM 383 CA LEU 44 24.900 29.217 13.466 1.00 21.39 A ATOM 384 CB LEU 44 26.236 29.266 12.714 1.00 16.46 A ATOM 385 CG LEU 44 27.344 30.116 13.356 1.00 15.17 A ATOM 386 CD1 LEU 44 27.687 29.617 14.746 1.00 13.86 A ATOM 387 CD2 LEU 44 28.586 30.102 12.487 1.00 13.77 A ATOM 388 C LEU 44 24.392 30.635 13.769 1.00 22.26 A ATOM 389 O LEU 44 24.501 31.109 14.900 1.00 25.46 A ATOM 390 N THR 45 23.816 31.290 12.766 1.00 22.17 A ATOM 391 H THR 45 23.740 30.874 11.883 0.00 0.00 A ATOM 392 CA THR 45 23.274 32.642 12.894 1.00 20.03 A ATOM 393 CB THR 45 22.585 33.043 11.588 1.00 19.37 A ATOM 394 OG1 THR 45 23.523 32.913 10.513 1.00 17.42 A ATOM 395 HG1 THR 45 24.283 33.476 10.667 0.00 0.00 A ATOM 396 CG2 THR 45 22.073 34.474 11.644 1.00 19.20 A ATOM 397 C THR 45 22.279 32.729 14.047 1.00 21.34 A ATOM 398 O THR 45 22.336 33.644 14.874 1.00 24.76 A ATOM 399 N ASP 46 21.375 31.765 14.106 1.00 21.29 A ATOM 400 H ASP 46 21.340 31.077 13.405 0.00 0.00 A ATOM 401 CA ASP 46 20.377 31.693 15.155 1.00 18.92 A ATOM 402 CB ASP 46 19.464 30.522 14.884 1.00 22.50 A ATOM 403 CG ASP 46 18.232 30.904 14.098 1.00 26.66 A ATOM 404 OD1 ASP 46 17.385 30.008 13.891 1.00 33.07 A ATOM 405 OD2 ASP 46 18.090 32.079 13.706 1.00 24.13 A ATOM 406 C ASP 46 20.995 31.490 16.522 1.00 20.20 A ATOM 407 O ASP 46 20.480 31.969 17.523 1.00 23.20 A ATOM 408 N ALA 47 22.051 30.696 16.581 1.00 20.43 A ATOM 409 H ALA 47 22.363 30.272 15.752 0.00 0.00 A ATOM 410 CA ALA 47 22.716 30.438 17.838 1.00 20.61 A ATOM 411 CB ALA 47 23.804 29.418 17.653 1.00 19.05 A ATOM 412 C ALA 47 23.292 31.735 18.364 1.00 22.32 A ATOM 413 O ALA 47 23.140 32.056 19.542 1.00 24.28 A ATOM 414 N LEU 48 23.931 32.493 17.477 1.00 23.95 A ATOM 415 H LEU 48 23.999 32.168 16.552 0.00 0.00 A ATOM 416 CA LEU 48 24.543 33.779 17.832 1.00 22.88 A ATOM 417 CB LEU 48 25.428 34.274 16.695 1.00 20.45 A ATOM 418 CG LEU 48 26.730 33.520 16.431 1.00 18.88 A ATOM 419 CD1 LEU 48 27.177 33.781 15.009 1.00 17.97 A ATOM 420 CD2 LEU 48 27.802 33.937 17.430 1.00 17.44 A ATOM 421 C LEU 48 23.488 34.832 18.180 1.00 23.71 A ATOM 422 O LEU 48 23.648 35.572 19.145 1.00 26.73 A ATOM 423 N LEU 49 22.417 34.913 17.396 1.00 23.40 A ATOM 424 H LEU 49 22.342 34.328 16.619 0.00 0.00 A ATOM 425 CA LEU 49 21.348 35.867 17.688 1.00 23.03 A ATOM 426 CB LEU 49 20.299 35.894 16.572 1.00 21.42 A ATOM 427 CG LEU 49 20.700 36.524 15.236 1.00 20.49 A ATOM 428 CD1 LEU 49 19.612 36.323 14.193 1.00 17.56 A ATOM 429 CD2 LEU 49 21.002 37.989 15.452 1.00 18.19 A ATOM 430 C LEU 49 20.687 35.451 18.998 1.00 23.97 A ATOM 431 O LEU 49 20.289 36.297 19.781 1.00 26.87 A ATOM 432 N GLY 50 20.567 34.146 19.224 1.00 23.94 A ATOM 433 H GLY 50 20.863 33.510 18.546 0.00 0.00 A ATOM 434 CA GLY 50 19.983 33.642 20.451 1.00 23.85 A ATOM 435 C GLY 50 20.790 34.054 21.675 1.00 25.64 A ATOM 436 O GLY 50 20.238 34.558 22.644 1.00 27.76 A ATOM 437 N ALA 51 22.104 33.872 21.631 1.00 25.76 A ATOM 438 H ALA 51 22.501 33.442 20.844 0.00 0.00 A ATOM 439 CA ALA 51 22.947 34.252 22.744 1.00 23.85 A ATOM 440 CB ALA 51 24.353 33.840 22.482 1.00 22.01 A ATOM 441 C ALA 51 22.879 35.752 22.997 1.00 25.21 A ATOM 442 O ALA 51 23.068 36.200 24.121 1.00 27.10 A ATOM 443 N ALA 52 22.601 36.526 21.954 1.00 25.94 A ATOM 444 H ALA 52 22.485 36.107 21.075 0.00 0.00 A ATOM 445 CA ALA 52 22.504 37.983 22.062 1.00 24.97 A ATOM 446 CB ALA 52 22.943 38.620 20.756 1.00 24.28 A ATOM 447 C ALA 52 21.107 38.473 22.411 1.00 25.16 A ATOM 448 O ALA 52 20.900 39.654 22.653 1.00 28.72 A ATOM 449 N ALA 53 20.144 37.569 22.431 1.00 25.64 A ATOM 450 H ALA 53 20.360 36.630 22.240 0.00 0.00 A ATOM 451 CA ALA 53 18.748 37.911 22.703 1.00 24.66 A ATOM 452 CB ALA 53 18.594 38.562 24.058 1.00 23.36 A ATOM 453 C ALA 53 18.223 38.821 21.600 1.00 25.17 A ATOM 454 O ALA 53 17.555 39.811 21.863 1.00 27.13 A ATOM 455 N LEU 54 18.554 38.484 20.358 1.00 24.41 A ATOM 456 H LEU 54 19.108 37.691 20.225 0.00 0.00 A ATOM 457 CA LEU 54 18.112 39.246 19.207 1.00 22.45 A ATOM 458 CB LEU 54 19.295 39.670 18.337 1.00 22.92 A ATOM 459 CG LEU 54 20.242 40.686 18.987 1.00 22.92 A ATOM 460 CD1 LEU 54 21.369 41.074 18.050 1.00 21.18 A ATOM 461 CD2 LEU 54 19.454 41.903 19.361 1.00 21.98 A ATOM 462 C LEU 54 17.079 38.467 18.407 1.00 22.88 A ATOM 463 O LEU 54 16.621 38.908 17.360 1.00 25.22 A ATOM 464 N GLY 55 16.694 37.311 18.913 1.00 23.76 A ATOM 465 H GLY 55 17.073 36.956 19.748 0.00 0.00 A ATOM 466 CA GLY 55 15.671 36.543 18.250 1.00 24.33 A ATOM 467 C GLY 55 16.143 35.443 17.356 1.00 25.99 A ATOM 468 O GLY 55 16.688 34.442 17.817 1.00 25.55 A ATOM 469 N ASP 56 15.838 35.597 16.078 1.00 28.38 A ATOM 470 H ASP 56 15.333 36.363 15.748 0.00 0.00 A ATOM 471 CA ASP 56 16.220 34.613 15.102 1.00 30.81 A ATOM 472 CB ASP 56 15.292 33.385 15.148 1.00 31.74 A ATOM 473 CG ASP 56 13.875 33.667 14.670 1.00 31.78 A ATOM 474 OD1 ASP 56 13.713 34.197 13.557 1.00 34.32 A ATOM 475 OD2 ASP 56 12.911 33.296 15.380 1.00 32.34 A ATOM 476 C ASP 56 16.335 35.199 13.710 1.00 31.76 A ATOM 477 O ASP 56 15.874 36.303 13.430 1.00 31.09 A ATOM 478 N ILE 57 16.965 34.430 12.843 1.00 34.20 A ATOM 479 H ILE 57 17.187 33.546 13.158 0.00 0.00 A ATOM 480 CA ILE 57 17.233 34.803 11.476 1.00 35.42 A ATOM 481 CB ILE 57 17.963 33.622 10.755 1.00 35.12 A ATOM 482 CG2 ILE 57 16.986 32.640 10.105 1.00 37.00 A ATOM 483 CG1 ILE 57 18.942 34.147 9.727 1.00 37.20 A ATOM 484 CD1 ILE 57 19.606 33.031 8.952 1.00 40.93 A ATOM 485 C ILE 57 15.982 35.298 10.750 1.00 36.47 A ATOM 486 O ILE 57 16.006 36.358 10.135 1.00 36.23 A ATOM 487 N GLY 58 14.864 34.605 10.926 1.00 38.21 A ATOM 488 H GLY 58 14.836 33.854 11.564 0.00 0.00 A ATOM 489 CA GLY 58 13.635 35.003 10.261 1.00 42.21 A ATOM 490 C GLY 58 13.031 36.290 10.788 1.00 45.59 A ATOM 491 O GLY 58 12.176 36.890 10.151 1.00 47.75 A ATOM 492 N LYS 59 13.423 36.689 11.986 1.00 49.06 A ATOM 493 H LYS 59 14.018 36.109 12.514 0.00 0.00 A ATOM 494 CA LYS 59 12.918 37.925 12.566 1.00 51.57 A ATOM 495 CB LYS 59 13.152 37.948 14.088 1.00 53.55 A ATOM 496 CG LYS 59 12.690 39.211 14.796 1.00 53.06 A ATOM 497 CD LYS 59 13.472 39.407 16.077 1.00 56.45 A ATOM 498 CE LYS 59 13.760 40.894 16.336 1.00 60.73 A ATOM 499 NZ LYS 59 14.826 41.136 17.375 1.00 62.05 A ATOM 500 HZ1 LYS 59 15.040 42.145 17.475 0.00 0.00 A ATOM 501 HZ2 LYS 59 15.684 40.607 17.081 0.00 0.00 A ATOM 502 HZ3 LYS 59 14.520 40.746 18.286 0.00 0.00 A ATOM 503 C LYS 59 13.674 39.067 11.910 1.00 52.54 A ATOM 504 O LYS 59 13.096 40.107 11.615 1.00 54.27 A ATOM 505 N LEU 60 14.967 38.865 11.684 1.00 52.98 A ATOM 506 H LEU 60 15.353 37.998 11.933 0.00 0.00 A ATOM 507 CA LEU 60 15.806 39.884 11.066 1.00 54.86 A ATOM 508 CB LEU 60 17.257 39.726 11.520 1.00 53.32 A ATOM 509 CG LEU 60 17.731 40.224 12.883 1.00 51.24 A ATOM 510 CD1 LEU 60 17.046 39.493 14.019 1.00 50.08 A ATOM 511 CD2 LEU 60 19.236 40.025 12.938 1.00 50.89 A ATOM 512 C LEU 60 15.768 39.917 9.528 1.00 57.16 A ATOM 513 O LEU 60 15.846 40.993 8.928 1.00 58.73 A ATOM 514 N PHE 61 15.679 38.750 8.895 1.00 58.80 A ATOM 515 H PHE 61 15.584 37.937 9.412 0.00 0.00 A ATOM 516 CA PHE 61 15.668 38.666 7.438 1.00 60.35 A ATOM 517 CB PHE 61 17.030 38.151 6.924 1.00 58.13 A ATOM 518 CG PHE 61 18.221 38.605 7.749 1.00 57.06 A ATOM 519 CD1 PHE 61 18.679 39.912 7.685 1.00 55.58 A ATOM 520 CD2 PHE 61 18.862 37.720 8.618 1.00 58.01 A ATOM 521 CE1 PHE 61 19.750 40.334 8.475 1.00 55.66 A ATOM 522 CE2 PHE 61 19.937 38.135 9.413 1.00 57.33 A ATOM 523 CZ PHE 61 20.378 39.444 9.341 1.00 56.88 A ATOM 524 C PHE 61 14.530 37.742 6.959 1.00 64.27 A ATOM 525 O PHE 61 14.750 36.557 6.687 1.00 65.95 A ATOM 526 N PRO 62 13.305 38.288 6.829 1.00 67.25 A ATOM 527 CD PRO 62 13.009 39.673 7.237 1.00 67.03 A ATOM 528 CA PRO 62 12.068 37.620 6.397 1.00 71.85 A ATOM 529 CB PRO 62 11.071 38.772 6.361 1.00 68.59 A ATOM 530 CG PRO 62 11.526 39.627 7.474 1.00 66.39 A ATOM 531 C PRO 62 12.044 36.839 5.068 1.00 78.05 A ATOM 532 O PRO 62 12.469 37.347 4.020 1.00 78.31 A ATOM 533 N ASP 63 11.462 35.633 5.122 1.00 84.71 A ATOM 534 H ASP 63 11.182 35.267 5.987 0.00 0.00 A ATOM 535 CA ASP 63 11.301 34.738 3.957 1.00 89.77 A ATOM 536 CB ASP 63 10.471 33.473 4.326 1.00 92.49 A ATOM 537 CG ASP 63 11.285 32.395 5.081 1.00 95.12 A ATOM 538 OD1 ASP 63 11.934 32.738 6.099 1.00 97.45 A ATOM 539 OD2 ASP 63 11.246 31.190 4.680 1.00 94.38 A ATOM 540 C ASP 63 10.539 35.500 2.875 1.00 91.43 A ATOM 541 O ASP 63 10.725 35.276 1.671 1.00 91.10 A ATOM 542 N THR 64 9.673 36.395 3.341 1.00 94.04 A ATOM 543 H THR 64 9.593 36.503 4.307 0.00 0.00 A ATOM 544 CA THR 64 8.826 37.226 2.494 1.00 97.27 A ATOM 545 CB THR 64 7.710 37.903 3.335 1.00 98.91 A ATOM 546 OG1 THR 64 8.299 38.787 4.305 1.00 100.00 A ATOM 547 HG1 THR 64 8.633 39.577 3.860 0.00 0.00 A ATOM 548 CG2 THR 64 6.867 36.843 4.061 1.00 99.40 A ATOM 549 C THR 64 9.577 38.307 1.707 1.00 97.49 A ATOM 550 O THR 64 9.227 38.592 0.555 1.00 98.15 A ATOM 551 N ASP 65 10.578 38.931 2.332 1.00 97.20 A ATOM 552 H ASP 65 10.860 38.658 3.226 0.00 0.00 A ATOM 553 CA ASP 65 11.341 39.976 1.659 1.00 96.71 A ATOM 554 CB ASP 65 12.296 40.670 2.633 1.00 95.97 A ATOM 555 CG ASP 65 12.826 42.003 2.103 1.00 95.73 A ATOM 556 OD1 ASP 65 13.415 42.028 0.995 1.00 96.11 A ATOM 557 OD2 ASP 65 12.666 43.028 2.805 1.00 93.74 A ATOM 558 C ASP 65 12.092 39.336 0.490 1.00 97.06 A ATOM 559 O ASP 65 12.887 38.396 0.673 1.00 95.96 A ATOM 560 N PRO 66 11.799 39.806 −0.740 1.00 98.07 A ATOM 561 CD PRO 66 10.875 40.938 −0.956 1.00 98.21 A ATOM 562 CA PRO 66 12.368 39.360 −2.019 1.00 98.46 A ATOM 563 CB PRO 66 11.636 40.237 −3.043 1.00 98.33 A ATOM 564 CG PRO 66 11.351 41.494 −2.273 1.00 98.69 A ATOM 565 C PRO 66 13.893 39.452 −2.164 1.00 98.62 A ATOM 566 O PRO 66 14.498 38.630 −2.864 1.00 99.36 A ATOM 567 N ALA 67 14.514 40.426 −1.499 1.00 97.55 A ATOM 568 H ALA 67 13.999 41.045 −0.923 0.00 0.00 A ATOM 569 CA ALA 67 15.970 40.597 −1.565 1.00 96.25 A ATOM 570 CB ALA 67 16.379 41.833 −0.770 1.00 97.33 A ATOM 571 C ALA 67 16.707 39.354 −1.032 1.00 94.65 A ATOM 572 O ALA 67 17.761 38.947 −1.548 1.00 94.11 A ATOM 573 N PHE 68 16.111 38.740 −0.016 1.00 91.87 A ATOM 574 H PHE 68 15.268 39.115 0.326 0.00 0.00 A ATOM 575 CA PHE 68 16.668 37.558 0.617 1.00 88.29 A ATOM 576 CB PHE 68 15.984 37.329 1.966 1.00 87.89 A ATOM 577 CG PHE 68 15.927 38.560 2.818 1.00 86.68 A ATOM 578 CD1 PHE 68 14.826 38.816 3.619 1.00 85.84 A ATOM 579 CD2 PHE 68 16.971 39.487 2.795 1.00 85.68 A ATOM 580 CE1 PHE 68 14.759 39.982 4.389 1.00 85.57 A ATOM 581 CE2 PHE 68 16.913 40.652 3.558 1.00 85.54 A ATOM 582 CZ PHE 68 15.802 40.901 4.358 1.00 85.10 A ATOM 583 C PHE 68 16.537 36.331 −0.266 1.00 86.14 A ATOM 584 O PHE 68 16.925 35.235 0.131 1.00 86.02 A ATOM 585 N LYS 69 15.967 36.498 −1.450 1.00 84.09 A ATOM 586 H LYS 69 15.702 37.375 −1.796 0.00 0.00 A ATOM 587 CA LYS 69 15.827 35.371 −2.346 1.00 83.53 A ATOM 588 CB LYS 69 14.643 35.559 −3.291 1.00 87.26 A ATOM 589 CG LYS 69 14.321 34.311 −4.109 1.00 92.41 A ATOM 590 CD LYS 69 14.616 34.539 −5.590 1.00 96.71 A ATOM 591 CE LYS 69 14.581 33.245 −6.399 1.00 98.06 A ATOM 592 NZ LYS 69 14.634 33.543 −7.865 1.00 99.07 A ATOM 593 HZ1 LYS 69 14.677 32.663 −8.416 0.00 0.00 A ATOM 594 HZ2 LYS 69 15.447 34.151 −8.089 0.00 0.00 A ATOM 595 HZ3 LYS 69 13.758 34.050 −8.116 0.00 0.00 A ATOM 596 C LYS 69 17.125 35.194 −3.121 1.00 80.98 A ATOM 597 O LYS 69 17.567 36.099 −3.836 1.00 80.62 A ATOM 598 N GLY 70 17.744 34.032 −2.919 1.00 77.88 A ATOM 599 H GLY 70 17.436 33.429 −2.251 0.00 0.00 A ATOM 600 CA GLY 70 18.996 33.679 −3.560 1.00 72.80 A ATOM 601 C GLY 70 20.137 34.143 −2.677 1.00 69.22 A ATOM 602 O GLY 70 21.296 33.790 −2.914 1.00 69.66 A ATOM 603 N ALA 71 19.784 34.878 −1.620 1.00 65.24 A ATOM 604 H ALA 71 18.838 35.043 −1.452 0.00 0.00 A ATOM 605 CA ALA 71 20.739 35.454 −0.673 1.00 60.96 A ATOM 606 CB ALA 71 20.009 36.114 0.516 1.00 59.52 A ATOM 607 C ALA 71 21.841 34.530 −0.167 1.00 57.14 A ATOM 608 O ALA 71 21.619 33.340 0.115 1.00 57.38 A ATOM 609 N ASP 72 23.023 35.122 −0.051 1.00 50.55 A ATOM 610 H ASP 72 23.135 36.078 −0.262 0.00 0.00 A ATOM 611 CA ASP 72 24.221 34.464 0.419 1.00 43.22 A ATOM 612 CB ASP 72 25.404 35.272 −0.112 1.00 41.03 A ATOM 613 CG ASP 72 26.706 34.903 0.508 1.00 41.59 A ATOM 614 OD1 ASP 72 26.821 34.989 1.735 1.00 49.23 A ATOM 615 OD2 ASP 72 27.665 34.612 −0.227 1.00 40.90 A ATOM 616 C ASP 72 24.114 34.451 1.954 1.00 40.72 A ATOM 617 O ASP 72 24.020 35.504 2.598 1.00 41.10 A ATOM 618 N SER 73 24.044 33.252 2.530 1.00 35.47 A ATOM 619 H SER 73 24.070 32.455 1.949 0.00 0.00 A ATOM 620 CA SER 73 23.925 33.093 3.971 1.00 30.80 A ATOM 621 CB SER 73 23.717 31.621 4.343 1.00 30.50 A ATOM 622 OG SER 73 22.423 31.152 3.985 1.00 28.11 A ATOM 623 HG SER 73 22.736 30.385 3.477 0.00 0.00 A ATOM 624 C SER 73 25.073 33.694 4.786 1.00 29.61 A ATOM 625 O SER 73 24.922 33.926 5.996 1.00 31.63 A ATOM 626 N ARG 74 26.222 33.918 4.153 1.00 27.17 A ATOM 627 H ARG 74 26.306 33.699 3.196 0.00 0.00 A ATOM 628 CA ARG 74 27.359 34.522 4.841 1.00 26.85 A ATOM 629 CB ARG 74 28.659 34.311 4.081 1.00 24.22 A ATOM 630 CG ARG 74 29.158 32.881 4.132 1.00 24.79 A ATOM 631 CD ARG 74 30.501 32.732 3.436 1.00 24.19 A ATOM 632 NE ARG 74 31.567 33.450 4.128 1.00 29.00 A ATOM 633 HE ARG 74 31.382 33.722 5.052 0.00 0.00 A ATOM 634 CZ ARG 74 32.763 33.737 3.609 1.00 28.34 A ATOM 635 NH1 ARG 74 33.664 34.392 4.337 1.00 28.98 A ATOM 636 HH11 ARG 74 33.415 34.664 5.283 0.00 0.00 A ATOM 637 HH12 ARG 74 34.616 34.645 4.071 0.00 0.00 A ATOM 638 NH2 ARG 74 33.058 33.384 2.366 1.00 24.91 A ATOM 639 HH21 ARG 74 32.393 32.892 1.797 0.00 0.00 A ATOM 640 HH22 ARG 74 33.967 33.587 1.988 0.00 0.00 A ATOM 641 C ARG 74 27.083 35.998 5.008 1.00 27.70 A ATOM 642 O ARG 74 27.556 36.615 5.953 1.00 29.27 A ATOM 643 N GLU 75 26.305 36.569 4.099 1.00 29.93 A ATOM 644 H GLU 75 25.984 36.056 3.315 0.00 0.00 A ATOM 645 CA GLU 75 25.943 37.974 4.206 1.00 34.71 A ATOM 646 CB GLU 75 25.139 38.436 3.004 1.00 40.39 A ATOM 647 CG GLU 75 25.920 38.582 1.725 1.00 51.93 A ATOM 648 CD GLU 75 25.062 39.173 0.612 1.00 59.24 A ATOM 649 OE1 GLU 75 25.127 40.411 0.418 1.00 63.80 A ATOM 650 OE2 GLU 75 24.305 38.411 −0.048 1.00 61.97 A ATOM 651 C GLU 75 25.080 38.123 5.447 1.00 33.71 A ATOM 652 O GLU 75 25.310 39.001 6.272 1.00 34.50 A ATOM 653 N LEU 76 24.076 37.263 5.566 1.00 32.65 A ATOM 654 H LEU 76 23.946 36.620 4.835 0.00 0.00 A ATOM 655 CA LEU 76 23.184 37.275 6.718 1.00 30.01 A ATOM 656 CB LEU 76 22.111 36.214 6.558 1.00 31.68 A ATOM 657 CG LEU 76 21.278 36.476 5.306 1.00 34.28 A ATOM 658 CD1 LEU 76 20.375 35.301 5.034 1.00 36.19 A ATOM 659 CD2 LEU 76 20.473 37.761 5.480 1.00 33.07 A ATOM 660 C LEU 76 23.980 37.005 7.972 1.00 29.19 A ATOM 661 O LEU 76 23.727 37.613 9.005 1.00 30.32 A ATOM 662 N LEU 77 24.942 36.094 7.884 1.00 26.48 A ATOM 663 H LEU 77 25.088 35.603 7.050 0.00 0.00 A ATOM 664 CA LEU 77 25.768 35.786 9.033 1.00 26.35 A ATOM 665 CB LEU 77 26.741 34.655 8.719 1.00 24.86 A ATOM 666 CG LEU 77 27.776 34.373 9.809 1.00 24.21 A ATOM 667 CD1 LEU 77 27.080 34.006 11.100 1.00 22.81 A ATOM 668 CD2 LEU 77 28.699 33.257 9.358 1.00 22.96 A ATOM 669 C LEU 77 26.530 37.022 9.491 1.00 28.22 A ATOM 670 O LEU 77 26.507 37.371 10.674 1.00 30.70 A ATOM 671 N ARG 78 27.180 37.704 8.556 1.00 29.03 A ATOM 672 H ARG 78 27.157 37.389 7.632 0.00 0.00 A ATOM 673 CA ARG 78 27.952 38.899 8.889 1.00 30.08 A ATOM 674 CB ARG 78 28.786 39.341 7.694 1.00 28.69 A ATOM 675 CG ARG 78 29.811 38.342 7.266 1.00 29.53 A ATOM 676 CD ARG 78 30.625 38.883 6.107 1.00 32.27 A ATOM 677 NE ARG 78 30.673 37.930 5.002 1.00 37.71 A ATOM 678 HE ARG 78 31.177 37.102 5.227 0.00 0.00 A ATOM 679 CZ ARG 78 30.057 38.116 3.843 1.00 36.77 A ATOM 680 NH1 ARG 78 30.135 37.196 2.879 1.00 40.40 A ATOM 681 HH11 ARG 78 30.628 36.343 3.056 0.00 0.00 A ATOM 682 HH12 ARG 78 29.646 37.265 1.998 0.00 0.00 A ATOM 683 NH2 ARG 78 29.368 39.236 3.654 1.00 39.81 A ATOM 684 HH21 ARG 78 29.313 39.916 4.388 0.00 0.00 A ATOM 685 HH22 ARG 78 28.853 39.425 2.810 0.00 0.00 A ATOM 686 C ARG 78 27.124 40.078 9.422 1.00 30.55 A ATOM 687 O ARG 78 27.597 40.828 10.279 1.00 32.08 A ATOM 688 N GLU 79 25.915 40.251 8.892 1.00 30.50 A ATOM 689 H GLU 79 25.625 39.654 8.170 0.00 0.00 A ATOM 690 CA GLU 79 24.997 41.308 9.314 1.00 31.51 A ATOM 691 CB GLU 79 23.809 41.371 8.357 1.00 31.48 A ATOM 692 CG GLU 79 22.676 42.293 8.790 1.00 38.50 A ATOM 693 CD GLU 79 23.081 43.758 8.952 1.00 41.47 A ATOM 694 OE1 GLU 79 24.278 44.120 8.855 1.00 42.30 A ATOM 695 OE2 GLU 79 22.170 44.570 9.195 1.00 44.86 A ATOM 696 C GLU 79 24.511 41.055 10.744 1.00 32.98 A ATOM 697 O GLU 79 24.546 41.945 11.606 1.00 35.69 A ATOM 698 N ALA 80 24.045 39.835 10.987 1.00 32.61 A ATOM 699 H ALA 80 23.999 39.195 10.245 0.00 0.00 A ATOM 700 CA ALA 80 23.593 39.436 12.302 1.00 29.35 A ATOM 701 CB ALA 80 23.200 37.992 12.282 1.00 29.90 A ATOM 702 C ALA 80 24.759 39.645 13.251 1.00 28.52 A ATOM 703 O ALA 80 24.584 40.122 14.364 1.00 30.69 A ATOM 704 N TRP 81 25.964 39.339 12.791 1.00 27.54 A ATOM 705 H TRP 81 26.062 38.968 11.889 0.00 0.00 A ATOM 706 CA TRP 81 27.145 39.509 13.628 1.00 27.55 A ATOM 707 CB TRP 81 28.354 38.824 12.992 1.00 23.66 A ATOM 708 CG TRP 81 29.589 38.895 13.817 1.00 21.43 A ATOM 709 CD2 TRP 81 29.732 38.529 15.201 1.00 21.82 A ATOM 710 CE2 TRP 81 31.057 38.827 15.577 1.00 19.80 A ATOM 711 CE3 TRP 81 28.864 37.987 16.162 1.00 23.43 A ATOM 712 CD1 TRP 81 30.793 39.369 13.424 1.00 19.21 A ATOM 713 NE1 TRP 81 31.686 39.337 14.473 1.00 20.15 A ATOM 714 HE1 TRP 81 32.634 39.598 14.442 0.00 0.00 A ATOM 715 CZ2 TRP 81 31.538 38.607 16.867 1.00 19.88 A ATOM 716 CZ3 TRP 81 29.341 37.767 17.442 1.00 21.26 A ATOM 717 CH2 TRP 81 30.667 38.079 17.783 1.00 22.83 A ATOM 718 C TRP 81 27.424 40.992 13.871 1.00 30.66 A ATOM 719 O TRP 81 27.822 41.392 14.964 1.00 32.92 A ATOM 720 N ARG 82 27.196 41.815 12.860 1.00 33.90 A ATOM 721 H ARG 82 26.883 41.461 12.001 0.00 0.00 A ATOM 722 CA ARG 82 27.419 43.240 13.006 1.00 36.25 A ATOM 723 CB ARG 82 27.073 43.982 11.724 1.00 38.07 A ATOM 724 CG ARG 82 27.250 45.488 11.849 1.00 46.41 A ATOM 725 CD ARG 82 26.746 46.253 10.610 1.00 51.17 A ATOM 726 NE ARG 82 25.299 46.145 10.417 1.00 52.84 A ATOM 727 HE ARG 82 25.026 45.622 9.630 0.00 0.00 A ATOM 728 CZ ARG 82 24.391 46.704 11.209 1.00 51.83 A ATOM 729 NH1 ARG 82 23.103 46.537 10.948 1.00 53.02 A ATOM 730 HH11 ARG 82 22.876 45.966 10.134 0.00 0.00 A ATOM 731 HH12 ARG 82 22.347 46.916 11.473 0.00 0.00 A ATOM 732 NH2 ARG 82 24.775 47.430 12.256 1.00 51.39 A ATOM 733 HH21 ARG 82 25.754 47.546 12.440 0.00 0.00 A ATOM 734 HH22 ARG 82 24.130 47.871 12.881 0.00 0.00 A ATOM 735 C ARG 82 26.524 43.744 14.116 1.00 37.68 A ATOM 736 O ARG 82 26.991 44.380 15.062 1.00 38.74 A ATOM 737 N ARG 83 25.237 43.438 13.996 1.00 38.30 A ATOM 738 H ARG 83 24.967 42.895 13.224 0.00 0.00 A ATOM 739 CA ARG 83 24.240 43.855 14.974 1.00 39.69 A ATOM 740 CB ARG 83 22.855 43.416 14.524 1.00 39.56 A ATOM 741 CG ARG 83 22.560 43.792 13.112 1.00 42.74 A ATOM 742 CD ARG 83 21.087 43.856 12.886 1.00 48.69 A ATOM 743 NE ARG 83 20.815 43.962 11.463 1.00 55.50 A ATOM 744 HE ARG 83 21.615 44.053 10.904 0.00 0.00 A ATOM 745 CZ ARG 83 19.608 43.863 10.910 1.00 59.49 A ATOM 746 NH1 ARG 83 19.477 43.965 9.587 1.00 62.56 A ATOM 747 HH11 ARG 83 20.332 44.106 9.051 0.00 0.00 A ATOM 748 HH12 ARG 83 18.621 43.893 9.074 0.00 0.00 A ATOM 749 NH2 ARG 83 18.536 43.663 11.674 1.00 61.55 A ATOM 750 HH21 ARG 83 18.637 43.583 12.667 0.00 0.00 A ATOM 751 HH22 ARG 83 17.612 43.574 11.291 0.00 0.00 A ATOM 752 C ARG 83 24.514 43.329 16.381 1.00 40.72 A ATOM 753 O ARG 83 24.254 44.023 17.374 1.00 43.07 A ATOM 754 N ILE 84 25.028 42.103 16.463 1.00 39.42 A ATOM 755 H ILE 84 25.181 41.597 15.638 0.00 0.00 A ATOM 756 CA ILE 84 25.340 41.482 17.745 1.00 36.11 A ATOM 757 CB ILE 84 25.723 39.984 17.560 1.00 35.31 A ATOM 758 CG2 ILE 84 26.336 39.421 18.829 1.00 31.56 A ATOM 759 CG1 ILE 84 24.486 39.174 17.148 1.00 33.07 A ATOM 760 CD1 ILE 84 24.805 37.806 16.667 1.00 29.11 A ATOM 761 C ILE 84 26.468 42.244 18.416 1.00 34.96 A ATOM 762 O ILE 84 26.383 42.588 19.587 1.00 35.82 A ATOM 763 N GLN 85 27.512 42.530 17.658 1.00 34.93 A ATOM 764 H GLN 85 27.516 42.242 16.721 0.00 0.00 A ATOM 765 CA GLN 85 28.649 43.259 18.183 1.00 37.08 A ATOM 766 CB GLN 85 29.717 43.377 17.122 1.00 37.99 A ATOM 767 CG GLN 85 30.289 42.067 16.714 1.00 44.09 A ATOM 768 CD GLN 85 31.515 42.230 15.847 1.00 48.13 A ATOM 769 OE1 GLN 85 32.650 42.199 16.337 1.00 50.17 A ATOM 770 NE2 GLN 85 31.299 42.406 14.544 1.00 52.16 A ATOM 771 HE21 GLN 85 30.374 42.411 14.226 0.00 0.00 A ATOM 772 HE22 GLN 85 32.088 42.512 13.980 0.00 0.00 A ATOM 773 C GLN 85 28.267 44.652 18.642 1.00 37.32 A ATOM 774 O GLN 85 28.811 45.159 19.623 1.00 38.04 A ATOM 775 N ALA 86 27.354 45.276 17.906 1.00 37.76 A ATOM 776 H ALA 86 26.998 44.819 17.114 0.00 0.00 A ATOM 777 CA ALA 86 26.883 46.622 18.226 1.00 38.61 A ATOM 778 CB ALA 86 25.998 47.157 17.130 1.00 36.51 A ATOM 779 C ALA 86 26.131 46.633 19.535 1.00 40.74 A ATOM 780 O ALA 86 26.097 47.654 20.215 1.00 45.10 A ATOM 781 N LYS 87 25.502 45.509 19.869 1.00 41.30 A ATOM 782 H LYS 87 25.518 44.747 19.251 0.00 0.00 A ATOM 783 CA LYS 87 24.763 45.368 21.118 1.00 39.49 A ATOM 784 CB LYS 87 23.803 44.175 21.016 1.00 41.52 A ATOM 785 CG LYS 87 22.808 44.041 22.158 1.00 46.73 A ATOM 786 CD LYS 87 21.831 42.883 21.920 1.00 50.18 A ATOM 787 CE LYS 87 20.751 42.793 23.017 1.00 52.39 A ATOM 788 NZ LYS 87 21.055 41.845 24.144 1.00 53.96 A ATOM 789 HZ1 LYS 87 20.286 41.893 24.863 0.00 0.00 A ATOM 790 HZ2 LYS 87 21.948 41.993 24.647 0.00 0.00 A ATOM 791 HZ3 LYS 87 21.058 40.873 23.796 0.00 0.00 A ATOM 792 C LYS 87 25.783 45.175 22.256 1.00 38.16 A ATOM 793 O LYS 87 25.417 44.955 23.409 1.00 39.13 A ATOM 794 N GLY 88 27.067 45.229 21.915 1.00 36.46 A ATOM 795 H GLY 88 27.358 45.346 20.994 0.00 0.00 A ATOM 796 CA GLY 88 28.115 45.090 22.905 1.00 35.83 A ATOM 797 C GLY 88 28.756 43.724 23.067 1.00 37.88 A ATOM 798 O GLY 88 29.625 43.563 23.925 1.00 41.41 A ATOM 799 N TYR 89 28.414 42.755 22.225 1.00 36.71 A ATOM 800 H TYR 89 27.803 42.938 21.483 0.00 0.00 A ATOM 801 CA TYR 89 28.987 41.424 22.384 1.00 33.86 A ATOM 802 CB TYR 89 27.947 40.345 22.080 1.00 32.76 A ATOM 803 CG TYR 89 26.680 40.445 22.900 1.00 30.78 A ATOM 804 CD1 TYR 89 25.590 41.178 22.437 1.00 31.22 A ATOM 805 CE1 TYR 89 24.412 41.259 23.170 1.00 32.54 A ATOM 806 CD2 TYR 89 26.562 39.795 24.122 1.00 28.22 A ATOM 807 CE2 TYR 89 25.385 39.868 24.865 1.00 29.98 A ATOM 808 CZ TYR 89 24.314 40.602 24.381 1.00 32.24 A ATOM 809 OH TYR 89 23.133 40.690 25.093 1.00 35.47 A ATOM 810 HH TYR 89 23.233 40.234 25.939 0.00 0.00 A ATOM 811 C TYR 89 30.236 41.141 21.577 1.00 34.63 A ATOM 812 O TYR 89 30.504 41.781 20.559 1.00 34.31 A ATOM 813 N THR 90 30.992 40.162 22.066 1.00 35.65 A ATOM 814 H THR 90 30.725 39.726 22.905 0.00 0.00 A ATOM 815 CA THR 90 32.215 39.678 21.440 1.00 36.21 A ATOM 816 CB THR 90 33.474 40.104 22.215 1.00 38.32 A ATOM 817 OG1 THR 90 33.256 39.956 23.623 1.00 43.37 A ATOM 818 HG1 THR 90 32.557 40.563 23.898 0.00 0.00 A ATOM 819 CG2 THR 90 33.822 41.538 21.913 1.00 40.08 A ATOM 820 C THR 90 32.117 38.151 21.437 1.00 35.13 A ATOM 821 O THR 90 31.490 37.560 22.321 1.00 35.43 A ATOM 822 N LEU 91 32.732 37.516 20.449 1.00 32.16 A ATOM 823 H LEU 91 33.251 38.023 19.793 0.00 0.00 A ATOM 824 CA LEU 91 32.671 36.071 20.336 1.00 29.30 A ATOM 825 CB LEU 91 33.137 35.627 18.950 1.00 24.67 A ATOM 826 CG LEU 91 32.912 34.167 18.587 1.00 19.85 A ATOM 827 CD1 LEU 91 31.430 33.932 18.372 1.00 20.06 A ATOM 828 CD2 LEU 91 33.670 33.834 17.337 1.00 19.42 A ATOM 829 C LEU 91 33.464 35.320 21.392 1.00 31.02 A ATOM 830 O LEU 91 34.570 35.713 21.751 1.00 34.13 A ATOM 831 N GLY 92 32.852 34.266 21.922 1.00 32.12 A ATOM 832 H GLY 92 31.929 34.073 21.663 0.00 0.00 A ATOM 833 CA GLY 92 33.503 33.399 22.886 1.00 29.30 A ATOM 834 C GLY 92 33.963 32.257 21.998 1.00 29.48 A ATOM 835 O GLY 92 35.149 32.107 21.750 1.00 31.23 A ATOM 836 N ASN 93 33.005 31.498 21.467 1.00 26.68 A ATOM 837 H ASN 93 32.067 31.695 21.680 0.00 0.00 A ATOM 838 CA ASN 93 33.275 30.395 20.554 1.00 22.70 A ATOM 839 CB ASN 93 34.159 29.321 21.190 1.00 23.08 A ATOM 840 CG ASN 93 33.398 28.376 22.091 1.00 23.73 A ATOM 841 OD1 ASN 93 33.334 27.172 21.841 1.00 20.09 A ATOM 842 ND2 ASN 93 32.871 28.903 23.178 1.00 27.74 A ATOM 843 HD21 ASN 93 33.045 29.852 23.344 0.00 0.00 A ATOM 844 HD22 ASN 93 32.318 28.349 23.752 0.00 0.00 A ATOM 845 C ASN 93 31.968 29.797 20.075 1.00 22.39 A ATOM 846 O ASN 93 30.923 30.005 20.688 1.00 22.79 A ATOM 847 N VAL 94 32.019 29.136 18.923 1.00 22.36 A ATOM 848 H VAL 94 32.876 29.047 18.449 0.00 0.00 A ATOM 849 CA VAL 94 30.852 28.481 18.335 1.00 20.54 A ATOM 850 CB VAL 94 30.360 29.221 17.058 1.00 21.42 A ATOM 851 CG1 VAL 94 30.250 30.708 17.327 1.00 19.83 A ATOM 852 CG2 VAL 94 31.276 28.946 15.874 1.00 19.15 A ATOM 853 C VAL 94 31.209 27.027 17.976 1.00 19.33 A ATOM 854 O VAL 94 32.380 26.718 17.714 1.00 17.95 A ATOM 855 N ASP 95 30.213 26.139 18.048 1.00 19.88 A ATOM 856 H ASP 95 29.324 26.428 18.340 0.00 0.00 A ATOM 857 CA ASP 95 30.364 24.719 17.710 1.00 17.64 A ATOM 858 CB ASP 95 30.434 23.852 18.971 1.00 18.08 A ATOM 859 CG ASP 95 30.775 22.391 18.667 1.00 21.66 A ATOM 860 OD1 ASP 95 30.501 21.505 19.503 1.00 20.28 A ATOM 861 OD2 ASP 95 31.316 22.095 17.583 1.00 23.59 A ATOM 862 C ASP 95 29.137 24.346 16.872 1.00 18.51 A ATOM 863 O ASP 95 27.989 24.653 17.253 1.00 19.45 A ATOM 864 N VAL 96 29.390 23.751 15.706 1.00 16.90 A ATOM 865 H VAL 96 30.329 23.565 15.491 0.00 0.00 A ATOM 866 CA VAL 96 28.340 23.352 14.764 1.00 15.26 A ATOM 867 CB VAL 96 28.555 24.077 13.397 1.00 15.51 A ATOM 868 CG1 VAL 96 27.454 23.755 12.414 1.00 14.44 A ATOM 869 CG2 VAL 96 28.640 25.577 13.608 1.00 13.94 A ATOM 870 C VAL 96 28.327 21.828 14.558 1.00 15.23 A ATOM 871 O VAL 96 29.381 21.188 14.573 1.00 17.35 A ATOM 872 N THR 97 27.139 21.238 14.442 1.00 13.28 A ATOM 873 H THR 97 26.327 21.780 14.481 0.00 0.00 A ATOM 874 CA THR 97 26.999 19.804 14.214 1.00 14.82 A ATOM 875 CB THR 97 26.368 19.108 15.407 1.00 15.83 A ATOM 876 OG1 THR 97 27.037 19.524 16.606 1.00 19.29 A ATOM 877 HG1 THR 97 27.951 19.340 16.386 0.00 0.00 A ATOM 878 CG2 THR 97 26.473 17.596 15.252 1.00 10.00 A ATOM 879 C THR 97 26.064 19.611 13.025 1.00 18.72 A ATOM 880 O THR 97 24.876 19.923 13.122 1.00 21.12 A ATOM 881 N ILE 98 26.610 19.183 11.887 1.00 19.48 A ATOM 882 H ILE 98 27.567 19.001 11.854 0.00 0.00 A ATOM 883 CA ILE 98 25.826 18.947 10.671 1.00 19.61 A ATOM 884 CB ILE 98 26.697 19.095 9.393 1.00 21.12 A ATOM 885 CG2 ILE 98 25.866 18.850 8.132 1.00 17.76 A ATOM 886 CG1 ILE 98 27.334 20.481 9.347 1.00 20.52 A ATOM 887 CD1 ILE 98 28.494 20.560 8.415 1.00 21.17 A ATOM 888 C ILE 98 25.304 17.518 10.728 1.00 21.13 A ATOM 889 O ILE 98 26.075 16.569 10.918 1.00 25.78 A ATOM 890 N ILE 99 23.998 17.357 10.605 1.00 20.00 A ATOM 891 H ILE 99 23.415 18.126 10.433 0.00 0.00 A ATOM 892 CA ILE 99 23.407 16.030 10.656 1.00 18.35 A ATOM 893 CB ILE 99 22.187 16.010 11.601 1.00 15.90 A ATOM 894 CG2 ILE 99 21.607 14.630 11.685 1.00 12.68 A ATOM 895 CG1 ILE 99 22.608 16.466 13.001 1.00 11.79 A ATOM 896 CD1 ILE 99 21.565 17.244 13.702 1.00 8.20 A ATOM 897 C ILE 99 23.004 15.713 9.232 1.00 19.98 A ATOM 898 O ILE 99 22.048 16.277 8.717 1.00 22.37 A ATOM 899 N ALA 100 23.796 14.880 8.570 1.00 21.78 A ATOM 900 H ALA 100 24.586 14.505 9.020 0.00 0.00 A ATOM 901 CA ALA 100 23.537 14.491 7.196 1.00 21.76 A ATOM 902 CB ALA 100 24.141 15.497 6.259 1.00 21.29 A ATOM 903 C ALA 100 24.118 13.111 6.920 1.00 24.41 A ATOM 904 O ALA 100 25.221 12.778 7.368 1.00 25.86 A ATOM 905 N GLN 101 23.338 12.297 6.219 1.00 23.45 A ATOM 906 H GLN 101 22.466 12.642 5.933 0.00 0.00 A ATOM 907 CA GLN 101 23.730 10.944 5.839 1.00 22.22 A ATOM 908 CB GLN 101 22.506 10.214 5.269 1.00 22.24 A ATOM 909 CG GLN 101 22.652 8.718 5.115 1.00 22.85 A ATOM 910 CD GLN 101 22.866 8.015 6.441 1.00 23.88 A ATOM 911 OE1 GLN 101 23.586 7.024 6.514 1.00 27.80 A ATOM 912 NE2 GLN 101 22.229 8.514 7.493 1.00 24.00 A ATOM 913 HE21 GLN 101 21.610 9.265 7.372 0.00 0.00 A ATOM 914 HE22 GLN 101 22.455 6.092 8.342 0.00 0.00 A ATOM 915 C GLN 101 24.793 11.065 4.754 1.00 21.36 A ATOM 916 O GLN 101 25.688 10.237 4.620 1.00 22.39 A ATOM 917 N ALA 102 24.648 12.098 3.946 1.00 21.14 A ATOM 918 H ALA 102 23.904 12.728 4.054 0.00 0.00 A ATOM 919 CA ALA 102 25.563 12.372 2.855 1.00 21.10 A ATOM 920 CB ALA 102 25.403 11.326 1.769 1.00 16.60 A ATOM 921 C ALA 102 25.150 13.742 2.345 1.00 21.35 A ATOM 922 O ALA 102 23.990 14.125 2.485 1.00 23.11 A ATOM 923 N PRO 103 26.062 14.461 1.676 1.00 23.02 A ATOM 924 CD PRO 103 25.800 15.739 0.981 1.00 20.44 A ATOM 925 CA PRO 103 27.423 13.978 1.417 1.00 23.61 A ATOM 926 CB PRO 103 27.881 14.878 0.269 1.00 19.36 A ATOM 927 CG PRO 103 27.177 16.164 0.547 1.00 20.06 A ATOM 928 C PRO 103 28.356 14.027 2.638 1.00 27.06 A ATOM 929 O PRO 103 27.948 14.432 3.737 1.00 30.75 A ATOM 930 N LYS 104 29.584 13.538 2.455 1.00 28.26 A ATOM 931 H LYS 104 29.823 13.198 1.572 0.00 0.00 A ATOM 932 CA LYS 104 30.609 13.521 3.505 1.00 25.95 A ATOM 933 CB LYS 104 31.795 12.683 3.023 1.00 26.26 A ATOM 934 CG LYS 104 32.788 12.300 4.091 1.00 32.64 A ATOM 935 CD LYS 104 32.253 11.191 4.977 1.00 37.05 A ATOM 936 CE LYS 104 33.248 10.857 6.082 1.00 39.91 A ATOM 937 NZ LYS 104 32.850 9.618 6.824 1.00 45.96 A ATOM 938 HZ1 LYS 104 32.816 8.814 6.166 0.00 0.00 A ATOM 939 HZ2 LYS 104 31.916 9.742 7.265 0.00 0.00 A ATOM 940 HZ3 LYS 104 33.548 9.423 7.572 0.00 0.00 A ATOM 941 C LYS 104 31.049 14.973 3.720 1.00 25.70 A ATOM 942 O LYS 104 31.528 15.626 2.793 1.00 28.73 A ATOM 943 N MET 105 30.892 15.482 4.930 1.00 23.00 A ATOM 944 H MET 105 30.471 14.944 5.619 0.00 0.00 A ATOM 945 CA MET 105 31.251 16.857 5.200 1.00 20.31 A ATOM 946 CB MET 105 30.392 17.404 6.338 1.00 20.07 A ATOM 947 CG MET 105 28.901 17.293 6.118 1.00 19.73 A ATOM 948 SD MET 105 28.468 18.310 4.747 1.00 23.41 A ATOM 949 CE MET 105 26.816 17.876 4.464 1.00 18.54 A ATOM 950 C MET 105 32.690 16.975 5.599 1.00 20.48 A ATOM 951 O MET 105 33.318 18.008 5.402 1.00 22.73 A ATOM 952 N LEU 106 33.228 15.891 6.119 1.00 21.27 A ATOM 953 H LEU 106 32.699 15.082 6.123 0.00 0.00 A ATOM 954 CA LEU 106 34.582 15.886 6.638 1.00 23.19 A ATOM 955 CB LEU 106 35.038 14.456 6.933 1.00 26.27 A ATOM 956 CG LEU 106 36.304 14.396 7.799 1.00 28.31 A ATOM 957 CD1 LEU 106 36.083 15.126 9.117 1.00 25.60 A ATOM 958 CD2 LEU 106 36.687 12.969 8.055 1.00 30.24 A ATOM 959 C LEU 106 35.670 16.641 5.881 1.00 23.93 A ATOM 960 O LEU 106 36.389 17.445 6.464 1.00 24.02 A ATOM 961 N PRO 107 35.812 16.395 4.580 1.00 24.64 A ATOM 962 CD PRO 107 35.266 15.296 3.763 1.00 24.66 A ATOM 963 CA PRO 107 36.866 17.113 3.856 1.00 24.64 A ATOM 964 CB PRO 107 36.927 16.369 2.517 1.00 24.42 A ATOM 965 CG PRO 107 35.577 15.750 2.377 1.00 22.59 A ATOM 966 C PRO 107 36.684 18.601 3.649 1.00 24.83 A ATOM 967 O PRO 107 37.639 19.313 3.329 1.00 26.50 A ATOM 968 N HIS 108 35.458 19.073 3.820 1.00 26.40 A ATOM 969 H HIS 108 34.760 18.472 4.160 0.00 0.00 A ATOM 970 CA HIS 108 35.135 20.483 3.596 1.00 24.44 A ATOM 971 CB HIS 108 33.769 20.576 2.924 1.00 21.94 A ATOM 972 CG HIS 108 33.598 19.633 1.776 1.00 21.26 A ATOM 973 CD2 HIS 108 32.965 18.441 1.691 1.00 22.57 A ATOM 974 ND1 HIS 108 34.107 19.885 0.521 1.00 21.69 A ATOM 975 HD1 HIS 108 34.557 20.709 0.240 0.00 0.00 A ATOM 976 CE1 HIS 108 33.796 18.889 −0.291 1.00 21.16 A ATOM 977 NE2 HIS 108 33.102 17.999 0.396 1.00 26.38 A ATOM 978 HE2 HIS 108 32.723 17.157 0.052 0.00 0.00 A ATOM 979 C HIS 108 35.126 21.330 4.859 1.00 24.57 A ATOM 980 O HIS 108 35.004 22.554 4.808 1.00 24.66 A ATOM 981 N ILE 109 35.267 20.685 6.001 1.00 24.16 A ATOM 982 H ILE 109 35.402 19.713 6.018 0.00 0.00 A ATOM 983 CA ILE 109 35.230 21.411 7.245 1.00 22.94 A ATOM 984 CB ILE 109 35.076 20.438 8.414 1.00 21.11 A ATOM 985 CG2 ILE 109 35.460 21.099 9.728 1.00 18.07 A ATOM 986 CG1 ILE 109 33.630 19.929 8.395 1.00 21.03 A ATOM 987 CD1 ILE 109 33.342 18.794 9.307 1.00 19.99 A ATOM 988 C ILE 109 36.321 22.457 7.438 1.00 23.74 A ATOM 989 O ILE 109 36.040 23.552 7.941 1.00 28.27 A ATOM 990 N PRO 110 37.568 22.164 7.032 1.00 21.42 A ATOM 991 CD PRO 110 38.113 20.876 6.569 1.00 20.03 A ATOM 992 CA PRO 110 38.640 23.157 7.197 1.00 20.88 A ATOM 993 CB PRO 110 39.821 22.477 6.525 1.00 19.93 A ATOM 994 CG PRO 110 39.580 21.018 6.859 1.00 18.67 A ATOM 995 C PRO 110 38.279 24.469 6.499 1.00 22.22 A ATOM 996 O PRO 110 38.400 25.556 7.083 1.00 22.23 A ATOM 997 N GLN 111 37.800 24.350 5.259 1.00 24.84 A ATOM 998 H GLN 111 37.725 23.457 4.866 0.00 0.00 A ATOM 999 CA GLN 111 37.388 25.511 4.465 1.00 25.00 A ATOM 1000 CB GLN 111 37.049 25.092 3.037 1.00 22.50 A ATOM 1001 CG GLN 111 36.842 26.256 2.085 1.00 21.51 A ATOM 1002 CD GLN 111 37.951 27.278 2.176 1.00 21.23 A ATOM 1003 OE1 GLN 111 37.703 28.457 2.379 1.00 26.01 A ATOM 1004 NE2 GLN 111 39.179 26.827 2.055 1.00 19.65 A ATOM 1005 HE21 GLN 111 39.280 25.867 1.940 0.00 0.00 A ATOM 1006 HE22 GLN 111 39.886 27.509 2.085 0.00 0.00 A ATOM 1007 C GLN 111 36.198 26.208 5.125 1.00 26.58 A ATOM 1008 O GLN 111 36.117 27.432 5.123 1.00 30.59 A ATOM 1009 N MET 112 35.288 25.424 5.701 1.00 28.16 A ATOM 1010 H MET 112 35.383 24.453 5.638 0.00 0.00 A ATOM 1011 CA MET 112 34.122 25.962 6.407 1.00 25.55 A ATOM 1012 CB MET 112 33.257 24.835 6.970 1.00 21.85 A ATOM 1013 CG MET 112 32.331 24.192 5.983 1.00 18.40 A ATOM 1014 SD MET 112 31.293 22.998 6.794 1.00 20.99 A ATOM 1015 CE MET 112 31.111 21.836 5.536 1.00 18.79 A ATOM 1016 C MET 112 34.605 26.827 7.565 1.00 26.22 A ATOM 1017 O MET 112 34.179 27.977 7.704 1.00 29.08 A ATOM 1018 N ARG 113 35.533 26.298 8.366 1.00 25.36 A ATOM 1019 H ARG 113 35.866 25.402 8.168 0.00 0.00 A ATOM 1020 CA ARG 113 36.062 27.042 9.515 1.00 22.96 A ATOM 1021 CB ARG 113 37.027 26.193 10.322 1.00 21.15 A ATOM 1022 CG ARG 113 36.394 24.972 10.917 1.00 19.88 A ATOM 1023 CD ARG 113 37.427 24.162 11.611 1.00 19.44 A ATOM 1024 NE ARG 113 37.873 24.832 12.815 1.00 23.83 A ATOM 1025 HE ARG 113 37.251 25.484 13.217 0.00 0.00 A ATOM 1026 CZ ARG 113 39.046 24.612 13.400 1.00 24.74 A ATOM 1027 NH1 ARG 113 39.364 25.259 14.511 1.00 23.20 A ATOM 1028 HH11 ARG 113 38.688 25.915 14.888 0.00 0.00 A ATOM 1029 HH12 ARG 113 40.204 25.130 15.040 0.00 0.00 A ATOM 1030 NH2 ARG 113 39.920 23.782 12.850 1.00 27.49 A ATOM 1031 HH21 ARG 113 39.682 23.313 11.999 0.00 0.00 A ATOM 1032 HH22 ARG 113 40.800 23.586 13.283 0.00 0.00 A ATOM 1033 C ARG 113 36.753 28.324 9.104 1.00 23.87 A ATOM 1034 O ARG 113 36.800 29.264 9.870 1.00 26.90 A ATOM 1035 N VAL 114 37.316 28.346 7.904 1.00 23.95 A ATOM 1036 H VAL 114 37.290 27.535 7.354 0.00 0.00 A ATOM 1037 CA VAL 114 37.993 29.519 7.385 1.00 20.83 A ATOM 1038 CB VAL 114 38.800 29.143 6.143 1.00 22.99 A ATOM 1039 CG1 VAL 114 39.242 30.386 5.378 1.00 17.27 A ATOM 1040 CG2 VAL 114 39.992 28.280 6.557 1.00 18.58 A ATOM 1041 C VAL 114 36.968 30.586 7.040 1.00 23.41 A ATOM 1042 O VAL 114 37.145 31.765 7.359 1.00 25.36 A ATOM 1043 N PHE 115 35.892 30.172 6.389 1.00 21.86 A ATOM 1044 H PHE 115 35.815 29.227 6.126 0.00 0.00 A ATOM 1045 CA PHE 115 34.837 31.091 6.035 1.00 20.46 A ATOM 1046 CB PHE 115 33.830 30.386 5.169 1.00 19.94 A ATOM 1047 CG PHE 115 34.286 30.200 3.772 1.00 19.38 A ATOM 1048 CD1 PHE 115 33.664 29.286 2.943 1.00 19.34 A ATOM 1049 CD2 PHE 115 35.270 31.010 3.245 1.00 19.40 A ATOM 1050 CE1 PHE 115 34.006 29.195 1.608 1.00 17.70 A ATOM 1051 CE2 PHE 115 35.612 30.921 1.906 1.00 20.55 A ATOM 1052 CZ PHE 115 34.974 30.013 1.089 1.00 16.90 A ATOM 1053 C PHE 115 34.141 31.645 7.258 1.00 22.63 A ATOM 1054 O PHE 115 33.991 32.854 7.388 1.00 25.45 A ATOM 1055 N ILE 116 33.727 30.768 8.166 1.00 23.42 A ATOM 1056 H ILE 116 33.878 29.815 8.000 0.00 0.00 A ATOM 1057 CA ILE 116 33.035 31.195 9.385 1.00 22.27 A ATOM 1058 CB ILE 116 32.540 29.981 10.214 1.00 20.68 A ATOM 1059 CG2 ILE 116 31.854 30.447 11.502 1.00 22.54 A ATOM 1060 CG1 ILE 116 31.540 29.166 9.389 1.00 19.53 A ATOM 1061 CD1 ILE 116 31.156 27.833 9.999 1.00 15.30 A ATOM 1062 C ILE 116 33.877 32.125 10.256 1.00 23.20 A ATOM 1063 O ILE 116 33.387 33.146 10.724 1.00 27.15 A ATOM 1064 N ALA 117 35.149 31.797 10.451 1.00 23.66 A ATOM 1065 H ALA 117 35.516 30.983 10.044 0.00 0.00 A ATOM 1066 CA ALA 117 36.043 32.614 11.275 1.00 23.66 A ATOM 1067 CB ALA 117 37.372 31.910 11.463 1.00 24.22 A ATOM 1068 C ALA 117 36.263 33.966 10.631 1.00 25.94 A ATOM 1069 O ALA 117 36.461 34.970 11.302 1.00 27.54 A ATOM 1070 N GLU 118 36.263 33.969 9.311 1.00 29.34 A ATOM 1071 H GLU 118 36.179 33.129 8.812 0.00 0.00 A ATOM 1072 CA GLU 118 36.431 35.181 8.535 1.00 30.36 A ATOM 1073 CB GLU 118 36.429 34.815 7.059 1.00 36.53 A ATOM 1074 CG GLU 118 37.286 35.681 6.168 1.00 46.08 A ATOM 1075 CD GLU 118 37.542 35.017 4.826 1.00 51.97 A ATOM 1076 OE1 GLU 118 38.630 34.400 4.685 1.00 54.29 A ATOM 1077 OE2 GLU 118 36.647 35.091 3.933 1.00 53.35 A ATOM 1078 C GLU 118 35.229 36.049 8.844 1.00 28.73 A ATOM 1079 O GLU 118 35.370 37.152 9.344 1.00 28.53 A ATOM 1080 N ASP 119 34.046 35.490 8.607 1.00 27.95 A ATOM 1081 H ASP 119 34.011 34.588 8.230 0.00 0.00 A ATOM 1082 CA ASP 119 32.777 36.160 8.834 1.00 26.70 A ATOM 1083 CB ASP 119 31.622 35.217 8.486 1.00 26.99 A ATOM 1084 CG ASP 119 31.447 35.016 6.994 1.00 28.65 A ATOM 1085 OD1 ASP 119 30.536 34.254 6.608 1.00 29.00 A ATOM 1086 OD2 ASP 119 32.195 35.620 6.194 1.00 30.02 A ATOM 1087 C ASP 119 32.582 36.682 10.257 1.00 27.75 A ATOM 1088 O ASP 119 31.934 37.717 10.467 1.00 27.35 A ATOM 1089 N LEU 120 33.109 35.951 11.235 1.00 27.46 A ATOM 1090 H LEU 120 33.575 35.123 10.997 0.00 0.00 A ATOM 1091 CA LEU 120 32.960 36.342 12.629 1.00 26.98 A ATOM 1092 CB LEU 120 32.718 35.108 13.511 1.00 23.01 A ATOM 1093 CG LEU 120 31.465 34.283 13.201 1.00 21.83 A ATOM 1094 CD1 LEU 120 31.400 33.099 14.130 1.00 17.51 A ATOM 1095 CD2 LEU 120 30.206 35.136 13.321 1.00 19.28 A ATOM 1096 C LEU 120 34.163 37.132 13.123 1.00 29.70 A ATOM 1097 O LEU 120 34.225 37.541 14.290 1.00 31.59 A ATOM 1098 N GLY 121 35.131 37.325 12.235 1.00 31.47 A ATOM 1099 H GLY 121 35.062 36.962 11.329 0.00 0.00 A ATOM 1100 CA GLY 121 36.325 38.072 12.585 1.00 30.53 A ATOM 1101 C GLY 121 37.097 37.482 13.738 1.00 30.81 A ATOM 1102 O GLY 121 37.754 38.208 14.484 1.00 33.57 A ATOM 1103 N CYS 122 37.047 36.163 13.875 1.00 31.22 A ATOM 1104 H CYS 122 36.589 35.623 13.200 0.00 0.00 A ATOM 1105 CA CYS 122 37.749 35.488 14.960 1.00 30.91 A ATOM 1106 CB CYS 122 36.782 34.668 15.820 1.00 28.33 A ATOM 1107 SG CYS 122 36.050 33.263 14.987 1.00 26.15 A ATOM 1108 C CYS 122 38.796 34.567 14.392 1.00 32.46 A ATOM 1109 O CYS 122 39.034 34.527 13.184 1.00 34.41 A ATOM 1110 N HIS 123 39.419 33.818 15.281 1.00 34.90 A ATOM 1111 H HIS 123 39.163 33.864 16.231 0.00 0.00 A ATOM 1112 CA HIS 123 40.431 32.879 14.889 1.00 35.93 A ATOM 1113 CB HIS 123 41.478 32.770 15.993 1.00 44.57 A ATOM 1114 CG HIS 123 42.631 31.890 15.637 1.00 52.97 A ATOM 1115 CD2 HIS 123 43.564 32.001 14.662 1.00 55.11 A ATOM 1116 ND1 HIS 123 42.906 30.711 16.299 1.00 56.93 A ATOM 1117 HD1 HIS 123 42.435 30.342 17.089 0.00 0.00 A ATOM 1118 CE1 HIS 123 43.957 30.134 15.748 1.00 57.57 A ATOM 1119 NE2 HIS 123 44.375 30.897 14.753 1.00 57.48 A ATOM 1120 HE2 HIS 123 45.174 30.750 14.190 0.00 0.00 A ATOM 1121 C HIS 123 39.731 31.550 14.684 1.00 34.48 A ATOM 1122 O HIS 123 38.705 31.279 15.295 1.00 32.89 A ATOM 1123 N MET 124 40.272 30.732 13.796 1.00 34.44 A ATOM 1124 H MET 124 41.022 31.027 13.244 0.00 0.00 A ATOM 1125 CA MET 124 39.698 29.429 13.529 1.00 34.15 A ATOM 1126 CB MET 124 40.590 28.633 12.596 1.00 34.48 A ATOM 1127 CG MET 124 40.245 28.733 11.152 1.00 37.53 A ATOM 1128 SD MET 124 41.421 27.704 10.294 1.00 42.26 A ATOM 1129 CE MET 124 40.524 26.210 10.128 1.00 41.79 A ATOM 1130 C MET 124 39.514 28.610 14.789 1.00 34.63 A ATOM 1131 O MET 124 38.601 27.797 14.850 1.00 37.33 A ATOM 1132 N ASP 125 40.386 28.791 15.781 1.00 32.80 A ATOM 1133 H ASP 125 41.076 29.460 15.691 0.00 0.00 A ATOM 1134 CA ASP 125 40.284 28.003 17.005 1.00 32.71 A ATOM 1135 CB ASP 125 41.516 28.154 17.906 1.00 43.03 A ATOM 1136 CG ASP 125 41.520 27.129 19.068 1.00 53.79 A ATOM 1137 OD1 ASP 125 42.087 26.026 18.892 1.00 59.91 A ATOM 1138 OD2 ASP 125 40.937 27.395 20.153 1.00 59.02 A ATOM 1139 C ASP 125 39.026 28.268 17.797 1.00 29.12 A ATOM 1140 O ASP 125 38.654 27.475 18.647 1.00 30.19 A ATOM 1141 N ASP 126 38.339 29.357 17.495 1.00 25.24 A ATOM 1142 H ASP 126 38.626 30.000 16.820 0.00 0.00 A ATOM 1143 CA ASP 126 37.111 29.669 18.194 1.00 22.66 A ATOM 1144 CB ASP 126 36.948 31.168 18.344 1.00 24.15 A ATOM 1145 CG ASP 126 38.041 31.780 19.164 1.00 27.12 A ATOM 1146 OD1 ASP 126 38.304 32.984 18.986 1.00 33.75 A ATOM 1147 OD2 ASP 126 38.658 31.056 19.976 1.00 31.37 A ATOM 1148 C ASP 126 35.945 29.132 17.429 1.00 21.17 A ATOM 1149 O ASP 126 34.803 29.385 17.789 1.00 22.12 A ATOM 1150 N VAL 127 36.234 28.374 16.380 1.00 19.01 A ATOM 1151 H VAL 127 37.161 28.182 16.152 0.00 0.00 A ATOM 1152 CA VAL 127 35.212 27.809 15.522 1.00 18.45 A ATOM 1153 CB VAL 127 35.249 28.481 14.131 1.00 20.02 A ATOM 1154 CG1 VAL 127 34.168 27.913 13.241 1.00 20.57 A ATOM 1155 CG2 VAL 127 35.097 29.992 14.263 1.00 19.44 A ATOM 1156 C VAL 127 35.413 26.314 15.319 1.00 18.95 A ATOM 1157 O VAL 127 36.487 25.874 14.926 1.00 19.18 A ATOM 1158 N ASN 128 34.374 25.531 15.563 1.00 19.15 A ATOM 1159 H ASN 128 33.529 25.905 15.905 0.00 0.00 A ATOM 1160 CA ASN 128 34.454 24.091 15.361 1.00 20.66 A ATOM 1161 CB ASN 128 34.524 23.350 16.704 1.00 21.54 A ATOM 1162 CG ASN 128 34.868 21.879 16.543 1.00 22.62 A ATOM 1163 OD1 ASN 128 36.024 21.525 16.322 1.00 22.44 A ATOM 1164 ND2 ASN 128 33.869 21.017 16.655 1.00 21.64 A ATOM 1165 HD21 ASN 128 32.989 21.399 16.859 0.00 0.00 A ATOM 1166 HD22 ASN 128 34.046 20.058 16.538 0.00 0.00 A ATOM 1167 C ASN 128 33.224 23.631 14.576 1.00 20.89 A ATOM 1168 O ASN 128 32.132 24.176 14.749 1.00 21.59 A ATOM 1169 N VAL 129 33.422 22.705 13.642 1.00 18.73 A ATOM 1170 H VAL 129 34.311 22.325 13.476 0.00 0.00 A ATOM 1171 CA VAL 129 32.315 22.163 12.873 1.00 17.22 A ATOM 1172 CB VAL 129 32.296 22.670 11.442 1.00 16.58 A ATOM 1173 CG1 VAL 129 31.120 22.070 10.719 1.00 12.70 A ATOM 1174 CG2 VAL 129 32.214 24.182 11.418 1.00 14.63 A ATOM 1175 C VAL 129 32.490 20.656 12.859 1.00 17.83 A ATOM 1176 O VAL 129 33.612 20.170 12.830 1.00 18.94 A ATOM 1177 N LYS 130 31.399 19.907 12.941 1.00 17.82 A ATOM 1178 H LYS 130 30.510 20.318 12.987 0.00 0.00 A ATOM 1179 CA LYS 130 31.496 18.458 12.921 1.00 15.78 A ATOM 1180 CB LYS 130 31.546 17.905 14.341 1.00 19.59 A ATOM 1181 CG LYS 130 30.232 17.866 15.067 1.00 21.72 A ATOM 1182 CD LYS 130 30.437 17.434 16.505 1.00 19.99 A ATOM 1183 CE LYS 130 31.060 18.531 17.330 1.00 21.11 A ATOM 1184 NZ LYS 130 30.098 19.648 17.542 1.00 18.84 A ATOM 1185 HZ1 LYS 130 30.611 20.325 18.153 0.00 0.00 A ATOM 1186 HZ2 LYS 130 29.281 19.363 18.097 0.00 0.00 A ATOM 1187 HZ3 LYS 130 29.875 20.206 16.700 0.00 0.00 A ATOM 1188 C LYS 130 30.300 17.916 12.188 1.00 16.35 A ATOM 1189 O LYS 130 29.410 18.677 11.831 1.00 15.71 A ATOM 1190 N ALA 131 30.268 16.609 11.955 1.00 18.04 A ATOM 1191 H ALA 131 31.000 16.018 12.272 0.00 0.00 A ATOM 1192 CA ALA 131 29.145 16.026 11.255 1.00 16.54 A ATOM 1193 CB ALA 131 29.449 15.925 9.782 1.00 17.34 A ATOM 1194 C ALA 131 28.778 14.671 11.821 1.00 18.05 A ATOM 1195 O ALA 131 29.543 14.081 12.581 1.00 18.75 A ATOM 1196 N THR 132 27.563 14.224 11.512 1.00 19.98 A ATOM 1197 H THR 132 26.951 14.784 10.984 0.00 0.00 A ATOM 1198 CA THR 132 27.074 12.922 11.938 1.00 20.72 A ATOM 1199 CB THR 132 26.589 12.927 13.405 1.00 23.76 A ATOM 1200 OG1 THR 132 26.273 11.587 13.804 1.00 28.13 A ATOM 1201 HG1 THR 132 25.350 11.330 13.700 0.00 0.00 A ATOM 1202 CG2 THR 132 25.335 13.789 13.572 1.00 24.65 A ATOM 1203 C THR 132 25.909 12.526 11.052 1.00 22.87 A ATOM 1204 O THR 132 25.214 13.386 10.511 1.00 24.45 A ATOM 1205 N THR 133 25.731 11.221 10.867 1.00 24.71 A ATOM 1206 H THR 133 26.334 10.634 11.344 0.00 0.00 A ATOM 1207 CA THR 133 24.622 10.677 10.078 1.00 23.94 A ATOM 1208 CB THR 133 25.008 9.404 9.249 1.00 22.97 A ATOM 1209 OG1 THR 133 25.300 8.325 10.134 1.00 24.28 A ATOM 1210 HG1 THR 133 25.658 8.667 10.960 0.00 0.00 A ATOM 1211 CG2 THR 133 26.206 9.631 8.378 1.00 20.89 A ATOM 1212 C THR 133 23.676 10.183 11.151 1.00 25.52 A ATOM 1213 O THR 133 24.083 10.010 12.313 1.00 25.29 A ATOM 1214 N THR 134 22.426 9.955 10.787 1.00 26.77 A ATOM 1215 H THR 134 22.077 10.165 9.900 0.00 0.00 A ATOM 1216 CA THR 134 21.480 9.423 11.756 1.00 28.61 A ATOM 1217 CB THR 134 20.163 10.169 11.693 1.00 26.32 A ATOM 1218 OG1 THR 134 19.766 10.316 10.326 1.00 29.09 A ATOM 1219 HG1 THR 134 18.805 10.462 10.313 0.00 0.00 A ATOM 1220 CG2 THR 134 20.349 11.536 12.288 1.00 24.43 A ATOM 1221 C THR 134 21.328 7.920 11.474 1.00 30.19 A ATOM 1222 O THR 134 20.285 7.312 11.734 1.00 31.26 A ATOM 1223 N GLU 135 22.426 7.347 10.973 1.00 29.66 A ATOM 1224 H GLU 135 23.246 7.862 10.872 0.00 0.00 A ATOM 1225 CA GLU 135 22.550 5.938 10.617 1.00 30.60 A ATOM 1226 CB GLU 135 22.962 5.082 11.859 1.00 30.82 A ATOM 1227 CG GLU 135 24.325 5.473 12.617 1.00 37.55 A ATOM 1228 CD GLU 135 25.634 4.957 11.954 1.00 46.16 A ATOM 1229 OE1 GLU 135 26.731 4.797 12.609 1.00 52.93 A ATOM 1230 OE2 GLU 135 25.636 4.724 10.734 1.00 53.64 A ATOM 1231 C GLU 135 21.295 5.415 9.862 1.00 29.46 A ATOM 1232 O GLU 135 20.665 4.434 10.246 1.00 31.45 A ATOM 1233 N LYS 136 20.948 6.090 8.769 1.00 26.96 A ATOM 1234 H LYS 136 21.499 6.838 8.497 0.00 0.00 A ATOM 1235 CA LYS 136 19.801 5.721 7.930 1.00 26.37 A ATOM 1236 CB LYS 136 19.922 4.281 7.451 1.00 27.24 A ATOM 1237 CG LYS 136 20.994 4.063 6.423 1.00 30.47 A ATOM 1238 CD LYS 136 20.567 4.610 5.097 1.00 37.61 A ATOM 1239 CE LYS 136 21.541 4.199 3.995 1.00 47.03 A ATOM 1240 NZ LYS 136 21.098 4.676 2.636 1.00 52.17 A ATOM 1241 HZ1 LYS 136 21.791 4.399 1.915 0.00 0.00 A ATOM 1242 HZ2 LYS 136 21.020 5.714 2.676 0.00 0.00 A ATOM 1243 HZ3 LYS 136 20.163 4.276 2.421 0.00 0.00 A ATOM 1244 C LYS 136 18.403 5.960 8.492 1.00 25.21 A ATOM 1245 O LYS 136 17.400 5.705 7.822 1.00 25.62 A ATOM 1246 N LEU 137 18.327 6.469 9.707 1.00 24.24 A ATOM 1247 H LEU 137 19.133 6.654 10.230 0.00 0.00 A ATOM 1248 CA LEU 137 17.044 6.752 10.314 1.00 22.17 A ATOM 1249 CB LEU 137 17.129 6.521 11.830 1.00 20.95 A ATOM 1250 CG LEU 137 17.479 5.125 12.345 1.00 17.57 A ATOM 1251 CD1 LEU 137 17.385 5.071 13.847 1.00 16.93 A ATOM 1252 CD2 LEU 137 16.511 4.161 11.772 1.00 16.03 A ATOM 1253 C LEU 137 16.572 8.193 10.032 1.00 23.25 A ATOM 1254 O LEU 137 17.384 9.120 9.882 1.00 24.33 A ATOM 1255 N GLY 138 15.255 8.364 9.927 1.00 21.73 A ATOM 1256 H GLY 138 14.706 7.558 9.986 0.00 0.00 A ATOM 1257 CA GLY 138 14.668 9.679 9.721 1.00 19.28 A ATOM 1258 C GLY 138 14.738 10.320 8.354 1.00 20.83 A ATOM 1259 O GLY 138 15.229 9.730 7.396 1.00 22.89 A ATOM 1260 N PHE 139 14.247 11.550 8.262 1.00 19.55 A ATOM 1261 H PHE 139 13.915 12.010 9.058 0.00 0.00 A ATOM 1262 CA PHE 139 14.252 12.249 6.997 1.00 20.09 A ATOM 1263 CB PHE 139 13.469 13.556 7.082 1.00 18.62 A ATOM 1264 CG PHE 139 14.120 14.631 7.916 1.00 20.58 A ATOM 1265 CD1 PHE 139 15.103 15.454 7.380 1.00 22.70 A ATOM 1266 CD2 PHE 139 13.696 14.879 9.207 1.00 18.27 A ATOM 1267 CE1 PHE 139 15.644 16.503 8.115 1.00 20.94 A ATOM 1268 CE2 PHE 139 14.240 15.936 9.947 1.00 17.15 A ATOM 1269 CZ PHE 139 15.208 16.741 9.399 1.00 18.14 A ATOM 1270 C PHE 139 15.673 12.472 6.540 1.00 20.80 A ATOM 1271 O PHE 139 15.939 12.562 5.353 1.00 24.89 A ATOM 1272 N THR 140 16.582 12.561 7.496 1.00 21.00 A ATOM 1273 H THR 140 16.342 12.508 8.440 0.00 0.00 A ATOM 1274 CA THR 140 17.998 12.747 7.205 1.00 23.14 A ATOM 1275 CB THR 140 18.786 13.201 8.461 1.00 21.69 A ATOM 1276 OG1 THR 140 18.245 12.535 9.616 1.00 27.74 A ATOM 1277 HG1 THR 140 18.746 12.853 10.376 0.00 0.00 A ATOM 1278 CG2 THR 140 18.705 14.714 8.643 1.00 18.25 A ATOM 1279 C THR 140 18.555 11.402 6.747 1.00 23.93 A ATOM 1280 O THR 140 19.242 11.334 5.734 1.00 26.53 A ATOM 1281 N GLY 141 18.266 10.342 7.506 1.00 24.35 A ATOM 1282 H GLY 141 17.742 10.450 8.327 0.00 0.00 A ATOM 1283 CA GLY 141 18.733 9.010 7.165 1.00 21.24 A ATOM 1284 C GLY 141 18.204 8.567 5.817 1.00 23.06 A ATOM 1285 O GLY 141 18.859 7.800 5.107 1.00 25.29 A ATOM 1286 N ARG 142 17.031 9.069 5.441 1.00 22.67 A ATOM 1287 H ARG 142 16.557 9.671 6.042 0.00 0.00 A ATOM 1288 CA ARG 142 16.439 8.725 4.160 1.00 20.74 A ATOM 1289 CB ARG 142 14.939 8.750 4.250 1.00 18.36 A ATOM 1290 CG ARG 142 14.452 7.652 5.128 1.00 20.99 A ATOM 1291 CD ARG 142 12.991 7.496 4.956 1.00 22.98 A ATOM 1292 NE ARG 142 12.365 8.773 5.208 1.00 23.08 A ATOM 1293 HE ARG 142 12.352 9.334 4.423 0.00 0.00 A ATOM 1294 CZ ARG 142 11.907 9.137 6.393 1.00 23.81 A ATOM 1295 NH1 ARG 142 11.359 10.328 6.556 1.00 25.63 A ATOM 1296 HH11 ARG 142 11.363 10.919 5.712 0.00 0.00 A ATOM 1297 HH12 ARG 142 11.000 10.724 7.382 0.00 0.00 A ATOM 1298 NH2 ARG 142 11.998 8.295 7.408 1.00 22.83 A ATOM 1299 HH21 ARG 142 12.420 7.396 7.243 0.00 0.00 A ATOM 1300 HH22 ARG 142 11.667 8.501 8.320 0.00 0.00 A ATOM 1301 C ARG 142 16.904 9.588 3.008 1.00 21.27 A ATOM 1302 O ARG 142 16.494 9.381 1.870 1.00 24.37 A ATOM 1303 N GLY 143 17.750 10.562 3.305 1.00 19.79 A ATOM 1304 H GLY 143 18.031 10.703 4.232 0.00 0.00 A ATOM 1305 CA GLY 143 18.276 11.418 2.267 1.00 18.02 A ATOM 1306 C GLY 143 17.314 12.473 1.801 1.00 20.26 A ATOM 1307 O GLY 143 17.525 13.067 0.737 1.00 22.68 A ATOM 1308 N GLU 144 16.290 12.735 2.607 1.00 20.76 A ATOM 1309 H GLU 144 16.184 12.241 3.445 0.00 0.00 A ATOM 1310 CA GLU 144 15.280 13.730 2.294 1.00 18.45 A ATOM 1311 CB GLU 144 14.026 13.441 3.091 1.00 18.11 A ATOM 1312 CG GLU 144 13.481 12.073 2.832 1.00 19.13 A ATOM 1313 CD GLU 144 12.336 11.712 3.738 1.00 23.33 A ATOM 1314 OE1 GLU 144 11.694 10.678 3.472 1.00 25.00 A ATOM 1315 OE2 GLU 144 12.060 12.443 4.722 1.00 25.62 A ATOM 1316 C GLU 144 15.743 15.156 2.556 1.00 19.58 A ATOM 1317 O GLU 144 15.238 16.092 1.946 1.00 21.53 A ATOM 1318 N GLY 145 16.712 15.327 3.445 1.00 19.19 A ATOM 1319 H GLY 145 17.111 14.566 3.918 0.00 0.00 A ATOM 1320 CA GLY 145 17.194 16.660 3.748 1.00 19.31 A ATOM 1321 C GLY 145 18.387 16.643 4.677 1.00 21.36 A ATOM 1322 O GLY 145 18.888 15.571 5.027 1.00 23.35 A ATOM 1323 N ILE 146 18.865 17.829 5.051 1.00 21.21 A ATOM 1324 H ILE 146 18.418 18.646 4.741 0.00 0.00 A ATOM 1325 CA ILE 146 20.009 17.966 5.949 1.00 18.25 A ATOM 1326 CB ILE 146 21.233 18.645 5.265 1.00 18.20 A ATOM 1327 CG2 ILE 146 22.364 18.842 6.251 1.00 20.78 A ATOM 1328 CG1 ILE 146 21.812 17.749 4.193 1.00 19.26 A ATOM 1329 CD1 ILE 146 23.073 18.320 3.607 1.00 24.47 A ATOM 1330 C ILE 146 19.537 18.843 7.091 1.00 17.65 A ATOM 1331 O ILE 146 18.684 19.708 6.901 1.00 20.43 A ATOM 1332 N ALA 147 20.054 18.584 8.282 1.00 15.65 A ATOM 1333 H ALA 147 20.729 17.876 8.374 0.00 0.00 A ATOM 1334 CA ALA 147 19.703 19.345 9.461 1.00 12.77 A ATOM 1335 CB ALA 147 19.024 18.456 10.455 1.00 12.16 A ATOM 1336 C ALA 147 21.021 19.807 10.013 1.00 13.55 A ATOM 1337 O ALA 147 22.072 19.343 9.580 1.00 14.38 A ATOM 1338 N CYS 148 20.974 20.722 10.964 1.00 13.87 A ATOM 1339 H CYS 148 20.113 21.097 11.251 0.00 0.00 A ATOM 1340 CA CYS 148 22.186 21.217 11.589 1.00 15.60 A ATOM 1341 CB CYS 148 22.900 22.200 10.671 1.00 15.05 A ATOM 1342 SG CYS 148 24.511 22.723 11.286 1.00 25.21 A ATOM 1343 C CYS 148 21.850 21.891 12.910 1.00 16.64 A ATOM 1344 O CYS 148 20.796 22.517 13.062 1.00 17.23 A ATOM 1345 N GLU 149 22.724 21.709 13.884 1.00 17.44 A ATOM 1346 H GLU 149 23.523 21.164 13.736 0.00 0.00 A ATOM 1347 CA GLU 149 22.557 22.324 15.187 1.00 17.94 A ATOM 1348 CB GLU 149 22.441 21.278 16.259 1.00 17.70 A ATOM 1349 CG GLU 149 21.199 20.519 16.168 1.00 24.98 A ATOM 1350 CD GLU 149 20.778 20.057 17.503 1.00 26.55 A ATOM 1351 OE1 GLU 149 20.475 20.920 18.341 1.00 26.17 A ATOM 1352 OE2 GLU 149 20.821 18.842 17.725 1.00 34.31 A ATOM 1353 C GLU 149 23.796 23.111 15.470 1.00 17.70 A ATOM 1354 O GLU 149 24.859 22.794 14.943 1.00 17.36 A ATOM 1355 N ALA 150 23.685 24.099 16.344 1.00 17.69 A ATOM 1356 H ALA 150 22.814 24.307 16.747 0.00 0.00 A ATOM 1357 CA ALA 150 24.846 24.894 16.690 1.00 18.25 A ATOM 1358 CB ALA 150 25.084 25.953 15.636 1.00 17.97 A ATOM 1359 C ALA 150 24.669 25.556 18.023 1.00 17.97 A ATOM 1360 O ALA 150 23.548 25.830 18.433 1.00 16.74 A ATOM 1361 N VAL 151 25.774 25.741 18.728 1.00 17.92 A ATOM 1362 H VAL 151 26.641 25.431 18.386 0.00 0.00 A ATOM 1363 CA VAL 151 25.739 26.456 19.985 1.00 18.61 A ATOM 1364 CB VAL 151 26.019 25.593 21.217 1.00 17.01 A ATOM 1365 CG1 VAL 151 24.862 24.622 21.452 1.00 15.64 A ATOM 1366 CG2 VAL 151 27.365 24.919 21.108 1.00 11.72 A ATOM 1367 C VAL 151 26.818 27.505 19.849 1.00 21.12 A ATOM 1368 O VAL 151 27.759 27.329 19.066 1.00 23.68 A ATOM 1369 N ALA 152 26.635 28.611 20.566 1.00 22.06 A ATOM 1370 H ALA 152 25.845 28.666 21.148 0.00 0.00 A ATOM 1371 CA ALA 152 27.557 29.743 20.574 1.00 23.43 A ATOM 1372 CB ALA 152 27.054 30.837 19.647 1.00 21.26 A ATOM 1373 C ALA 152 27.674 30.296 21.990 1.00 24.19 A ATOM 1374 O ALA 152 26.752 30.167 22.799 1.00 25.64 A ATOM 1375 N LEU 153 28.822 30.884 22.292 1.00 24.75 A ATOM 1376 H LEU 153 29.528 30.933 21.618 0.00 0.00 A ATOM 1377 CA LEU 153 29.051 31.482 23.590 1.00 24.84 A ATOM 1378 CB LEU 153 30.117 30.699 24.331 1.00 23.99 A ATOM 1379 CG LEU 153 30.070 30.808 25.847 1.00 27.53 A ATOM 1380 CD1 LEU 153 30.862 29.682 26.466 1.00 28.78 A ATOM 1381 CD2 LEU 153 30.635 32.138 26.278 1.00 31.63 A ATOM 1382 C LEU 153 29.540 32.896 23.299 1.00 27.24 A ATOM 1383 O LEU 153 30.502 33.061 22.555 1.00 29.53 A ATOM 1384 N LEU 154 28.822 33.907 23.781 1.00 25.19 A ATOM 1385 H LEU 154 28.015 33.736 24.267 0.00 0.00 A ATOM 1386 CA LEU 154 29.223 35.288 23.583 1.00 23.68 A ATOM 1387 CB LEU 154 28.062 36.137 23.121 1.00 20.76 A ATOM 1388 CG LEU 154 27.413 35.758 21.806 1.00 19.25 A ATOM 1389 CD1 LEU 154 26.218 36.653 21.599 1.00 17.69 A ATOM 1390 CD2 LEU 154 28.399 35.882 20.674 1.00 19.58 A ATOM 1391 C LEU 154 29.742 35.834 24.899 1.00 24.69 A ATOM 1392 O LEU 154 29.406 35.346 25.969 1.00 22.83 A ATOM 1393 N ILE 155 30.541 36.880 24.810 1.00 27.74 A ATOM 1394 H ILE 155 30.723 37.273 23.939 0.00 0.00 A ATOM 1395 CA ILE 155 31.142 37.490 25.976 1.00 31.15 A ATOM 1396 CB ILE 155 32.642 37.532 25.806 1.00 32.47 A ATOM 1397 CG2 ILE 155 33.282 38.182 26.991 1.00 34.48 A ATOM 1398 CG1 ILE 155 33.180 36.123 25.662 1.00 32.67 A ATOM 1399 CD1 ILE 155 34.623 36.121 25.301 1.00 37.00 A ATOM 1400 C ILE 155 30.646 38.910 26.176 1.00 32.68 A ATOM 1401 O ILE 155 30.360 39.610 25.207 1.00 37.28 A ATOM 1402 N1 CDP 669 8.765 30.671 12.490 1.00 27.96 A ATOM 1403 C2 CDP 669 7.666 30.747 13.343 1.00 27.87 A ATOM 1404 N3 CDP 669 6.934 29.670 13.731 1.00 26.00 A ATOM 1405 C4 CDP 669 7.264 28.449 13.288 1.00 22.26 A ATOM 1406 C5 CDP 669 8.355 28.298 12.437 1.00 22.12 A ATOM 1407 C6 CDP 669 9.063 29.436 12.072 1.00 25.79 A ATOM 1408 O2 CDP 669 7.283 31.831 13.803 1.00 32.85 A ATOM 1409 N4 CDP 669 6.526 27.405 13.686 1.00 20.28 A ATOM 1410 C1* CDP 669 9.535 31.902 12.073 1.00 28.43 A ATOM 1411 C2* CDP 669 10.949 32.015 12.552 1.00 31.97 A ATOM 1412 O2* CDP 669 11.191 33.371 12.818 1.00 32.98 A ATOM 1413 C3* CDP 669 11.782 31.485 11.430 1.00 33.34 A ATOM 1414 C4* CDP 669 10.884 31.537 10.220 1.00 31.39 A ATOM 1415 O4* CDP 669 9.635 32.019 10.681 1.00 30.34 A ATOM 1416 O3* CDP 669 12.903 32.274 11.102 1.00 36.84 A ATOM 1417 C5* CDP 669 10.952 30.150 9.873 1.00 34.19 A ATOM 1418 O5* CDP 669 11.300 29.973 8.578 1.00 34.24 A ATOM 1419 PA CDP 669 11.976 28.573 8.200 1.00 32.45 A ATOM 1420 O1A CDP 669 11.485 27.486 9.152 1.00 34.55 A ATOM 1421 O2A CDP 669 11.518 28.353 6.719 1.00 42.80 A ATOM 1422 O3A CDP 669 13.607 28.683 8.308 1.00 37.96 A ATOM 1423 PB CDP 669 14.479 29.278 7.006 1.00 34.00 A ATOM 1424 O1B CDP 669 13.762 28.981 5.588 1.00 43.45 A ATOM 1425 O2B CDP 669 15.860 28.582 7.073 1.00 34.07 A ATOM 1426 O3B CDP 669 14.649 30.931 7.180 1.00 42.04 A ATOM 1427 MG MG 700 12.163 27.874 4.768 1.00 50.22 A ATOM 1428 ZN ZN 156 17.511 27.631 6.826 1.00 36.94 A END

[0235] ANNEX 3 Coordinates of structure nat2 ATOM 1 CB MET 1 30.140 34.301 29.540 1.00 62.77 A ATOM 2 CG MET 1 31.544 34.436 29.021 1.00 71.56 A ATOM 3 SD MET 1 32.531 33.052 29.566 1.00 86.03 A ATOM 4 CE MET 1 33.774 33.930 30.653 1.00 85.87 A ATOM 5 C MET 1 27.846 35.000 28.932 1.00 52.35 A ATOM 6 O MET 1 27.090 34.746 29.866 1.00 52.83 A ATOM 7 HT1 MET 1 28.854 36.060 31.062 0.00 0.00 A ATOM 8 HT2 MET 1 28.712 37.322 29.960 0.00 0.00 A ATOM 9 N MET 1 29.312 36.528 30.249 1.00 56.90 A ATOM 10 HT3 MET 1 30.281 36.812 30.470 0.00 0.00 A ATOM 11 CA MET 1 29.258 35.482 29.182 1.00 56.44 A ATOM 12 N ARG 2 27.486 34.878 27.667 1.00 48.20 A ATOM 13 H ARG 2 28.098 35.002 26.920 0.00 0.00 A ATOM 14 CA ARG 2 26.154 34.446 27.331 1.00 45.75 A ATOM 15 CB ARG 2 25.363 35.615 26.753 1.00 44.19 A ATOM 16 CG ARG 2 25.059 36.641 27.829 1.00 44.31 A ATOM 17 CD ARG 2 24.190 37.785 27.364 1.00 47.19 A ATOM 18 NE ARG 2 22.872 37.366 26.895 1.00 50.07 A ATOM 19 HE ARG 2 22.866 36.750 26.130 0.00 0.00 A ATOM 20 CZ ARG 2 21.712 37.732 27.440 1.00 50.67 A ATOM 21 NH1 ARG 2 20.581 37.297 26.902 1.00 51.57 A ATOM 22 HH11 ARG 2 20.582 36.689 26.102 0.00 0.00 A ATOM 23 HH12 ARG 2 19.697 37.588 27.282 0.00 0.00 A ATOM 24 NH2 ARG 2 21.678 38.455 28.557 1.00 50.01 A ATOM 25 HH21 ARG 2 22.492 38.731 29.063 0.00 0.00 A ATOM 26 HH22 ARG 2 20.808 38.737 29.004 0.00 0.00 A ATOM 27 C ARG 2 26.196 33.246 26.415 1.00 44.37 A ATOM 28 O ARG 2 27.136 33.085 25.647 1.00 45.40 A ATOM 29 N ILE 3 25.203 32.375 26.554 1.00 43.25 A ATOM 30 H ILE 3 24.447 32.593 27.131 0.00 0.00 A ATOM 31 CA ILE 3 25.112 31.151 25.772 1.00 42.27 A ATOM 32 CB ILE 3 24.856 29.959 26.706 1.00 43.01 A ATOM 33 CG2 ILE 3 23.496 30.094 27.361 1.00 43.45 A ATOM 34 CG1 ILE 3 24.923 28.644 25.939 1.00 44.97 A ATOM 35 CD1 ILE 3 24.653 27.445 26.812 1.00 45.63 A ATOM 36 C ILE 3 23.975 31.246 24.756 1.00 40.63 A ATOM 37 O ILE 3 22.954 31.858 25.031 1.00 41.01 A ATOM 38 N GLY 4 24.151 30.643 23.589 1.00 38.67 A ATOM 39 H GLY 4 24.977 30.149 23.400 0.00 0.00 A ATOM 40 CA GLY 4 23.113 30.687 22.579 1.00 35.77 A ATOM 41 C GLY 4 22.999 29.343 21.905 1.00 35.14 A ATOM 42 O GLY 4 23.943 28.554 21.935 1.00 37.50 A ATOM 43 N HIS 5 21.847 29.064 21.315 1.00 32.87 A ATOM 44 H HIS 5 21.146 29.739 21.334 0.00 0.00 A ATOM 45 CA HIS 5 21.627 27.805 20.628 1.00 30.15 A ATOM 46 CB HIS 5 20.881 26.823 21.513 1.00 26.75 A ATOM 47 CG HIS 5 20.425 25.594 20.790 1.00 25.34 A ATOM 48 CD2 HIS 5 21.045 24.413 20.556 1.00 23.75 A ATOM 49 ND1 HIS 5 19.185 25.501 20.195 1.00 25.21 A ATOM 50 HD1 HIS 5 18.459 26.167 20.191 0.00 0.00 A ATOM 51 CE1 HIS 5 19.061 24.314 19.625 1.00 28.23 A ATOM 52 NE2 HIS 5 20.175 23.635 19.831 1.00 26.45 A ATOM 53 HE2 HIS 5 20.239 22.678 19.581 0.00 0.00 A ATOM 54 C HIS 5 20.802 28.026 19.392 1.00 31.54 A ATOM 55 O HIS 5 19.802 28.752 19.433 1.00 33.18 A ATOM 56 N GLY 6 21.161 27.320 18.325 1.00 30.21 A ATOM 57 H GLY 6 21.926 26.703 18.359 0.00 0.00 A ATOM 58 CA GLY 6 20.438 27.443 17.077 1.00 28.34 A ATOM 59 C GLY 6 20.159 26.086 16.478 1.00 29.12 A ATOM 60 O GLY 6 20.744 25.092 16.903 1.00 31.64 A ATOM 61 N PHE 7 19.251 26.038 15.512 1.00 29.14 A ATOM 62 H PHE 7 18.792 26.850 15.189 0.00 0.00 A ATOM 63 CA PHE 7 18.904 24.793 14.854 1.00 29.11 A ATOM 64 CB PHE 7 17.959 23.999 15.738 1.00 27.39 A ATOM 65 CG PHE 7 17.413 22.780 15.085 1.00 26.39 A ATOM 66 CD1 PHE 7 18.120 21.595 15.114 1.00 25.61 A ATOM 67 CD2 PHE 7 16.205 22.828 14.403 1.00 29.51 A ATOM 68 CE1 PHE 7 17.640 20.468 14.468 1.00 27.83 A ATOM 69 CE2 PHE 7 15.712 21.706 13.751 1.00 30.69 A ATOM 70 CZ PHE 7 16.435 20.519 13.782 1.00 28.48 A ATOM 71 C PHE 7 18.223 25.114 13.532 1.00 32.26 A ATOM 72 O PHE 7 17.411 26.037 13.474 1.00 35.80 A ATOM 73 N ASP 8 18.525 24.339 12.490 1.00 32.86 A ATOM 74 H ASP 8 19.160 23.597 12.592 0.00 0.00 A ATOM 75 CA ASP 8 17.936 24.568 11.179 1.00 32.25 A ATOM 76 CB ASP 8 18.681 25.694 10.482 1.00 33.50 A ATOM 77 CG ASP 8 17.944 26.222 9.275 1.00 36.43 A ATOM 78 OD1 ASP 8 18.617 26.760 8.371 1.00 41.07 A ATOM 79 OD2 ASP 8 16.699 26.111 9.217 1.00 37.63 A ATOM 80 C ASP 8 17.917 23.319 10.299 1.00 32.59 A ATOM 81 O ASP 8 18.771 22.444 10.431 1.00 33.62 A ATOM 82 N VAL 9 16.944 23.256 9.394 1.00 33.03 A ATOM 83 H VAL 9 16.332 24.028 9.326 0.00 0.00 A ATOM 84 CA VAL 9 16.747 22.135 8.477 1.00 31.99 A ATOM 85 CB VAL 9 15.612 21.226 8.990 1.00 31.14 A ATOM 86 CG1 VAL 9 15.233 20.185 7.971 1.00 32.63 A ATOM 87 CG2 VAL 9 16.035 20.549 10.247 1.00 34.83 A ATOM 88 C VAL 9 16.324 22.662 7.104 1.00 34.09 A ATOM 89 O VAL 9 15.688 23.706 7.008 1.00 35.20 A ATOM 90 N HIS 10 16.743 21.987 6.039 1.00 36.07 A ATOM 91 H HIS 10 17.326 21.204 6.174 0.00 0.00 A ATOM 92 CA HIS 10 16.360 22.355 4.672 1.00 35.99 A ATOM 93 CB HIS 10 17.366 23.290 4.008 1.00 34.78 A ATOM 94 CG HIS 10 17.268 24.704 4.481 1.00 36.65 A ATOM 95 CD2 HIS 10 18.036 25.414 5.343 1.00 37.64 A ATOM 96 ND1 HIS 10 16.249 25.544 4.096 1.00 36.14 A ATOM 97 HD1 HIS 10 15.476 25.321 3.512 0.00 0.00 A ATOM 98 CE1 HIS 10 16.389 26.710 4.704 1.00 39.69 A ATOM 99 NE2 HIS 10 17.467 26.658 5.468 1.00 42.02 A ATOM 100 C HIS 10 16.207 21.081 3.865 1.00 37.13 A ATOM 101 O HIS 10 16.949 20.115 4.055 1.00 38.06 A ATOM 102 N ALA 11 15.191 21.060 3.018 1.00 37.06 A ATOM 103 H ALA 11 14.606 21.839 2.926 0.00 0.00 A ATOM 104 CA ALA 11 14.912 19.900 2.206 1.00 36.98 A ATOM 105 CB ALA 11 13.455 19.878 1.866 1.00 39.16 A ATOM 106 C ALA 11 15.740 19.888 0.937 1.00 38.77 A ATOM 107 O ALA 11 16.118 20.942 0.419 1.00 40.53 A ATOM 108 N PHE 12 16.034 18.697 0.434 1.00 38.72 A ATOM 109 H PHE 12 15.701 17.886 0.875 0.00 0.00 A ATOM 110 CA PHE 12 16.801 18.591 −0.795 1.00 38.34 A ATOM 111 CB PHE 12 17.366 17.176 −0.975 1.00 35.93 A ATOM 112 CG PHE 12 18.642 16.917 −0.220 1.00 31.92 A ATOM 113 CD1 PHE 12 19.728 17.771 −0.341 1.00 30.66 A ATOM 114 CD2 PHE 12 18.757 15.814 0.608 1.00 29.77 A ATOM 115 CE1 PHE 12 20.905 17.531 0.354 1.00 27.66 A ATOM 116 CE2 PHE 12 19.932 15.570 1.301 1.00 29.10 A ATOM 117 CZ PHE 12 21.006 16.436 1.170 1.00 27.45 A ATOM 118 C PHE 12 15.857 18.913 −1.942 1.00 40.43 A ATOM 119 O PHE 12 14.657 18.655 −1.871 1.00 39.30 A ATOM 120 N GLY 13 16.406 19.481 −3.000 1.00 44.48 A ATOM 121 H GLY 13 17.356 19.697 −3.025 0.00 0.00 A ATOM 122 CA GLY 13 15.600 19.814 −4.154 1.00 50.14 A ATOM 123 C GLY 13 16.437 20.444 −5.247 1.00 54.20 A ATOM 124 O GLY 13 17.390 21.187 −4.978 1.00 55.14 A ATOM 125 N GLY 14 16.094 20.133 −6.489 1.00 57.43 A ATOM 126 H GLY 14 15.372 19.497 −6.653 0.00 0.00 A ATOM 127 CA GLY 14 16.829 20.689 −7.606 1.00 63.17 A ATOM 128 C GLY 14 18.170 20.016 −7.777 1.00 66.47 A ATOM 129 O GLY 14 18.414 18.934 −7.232 1.00 66.67 A ATOM 130 N GLU 15 19.038 20.655 −8.544 1.00 69.62 A ATOM 131 H GLU 15 18.822 21.511 −8.952 0.00 0.00 A ATOM 132 CA GLU 15 20.356 20.101 −8.788 1.00 72.31 A ATOM 133 CB GLU 15 20.812 20.411 −10.220 1.00 80.07 A ATOM 134 CG GLU 15 20.034 19.669 −11.300 1.00 89.59 A ATOM 135 CD GLU 15 20.091 18.154 −11.118 1.00 96.50 A ATOM 136 OE1 GLU 15 19.094 17.581 −10.607 1.00 99.80 A ATOM 137 OE2 GLU 15 21.132 17.545 −11.478 1.00 99.27 A ATOM 138 C GLU 15 21.331 20.686 −7.791 1.00 68.91 A ATOM 139 O GLU 15 21.087 21.768 −7.246 1.00 69.73 A ATOM 140 N GLY 16 22.407 19.949 −7.531 1.00 64.49 A ATOM 141 H GLY 16 22.496 19.075 −7.979 0.00 0.00 A ATOM 142 CA GLY 16 23.428 20.411 −6.609 1.00 58.55 A ATOM 143 C GLY 16 24.292 21.484 −7.249 1.00 53.32 A ATOM 144 O GLY 16 23.993 21.932 −8.357 1.00 53.53 A ATOM 145 N CPR 17 25.374 21.918 −6.591 1.00 46.80 A ATOM 146 CD CPR 17 26.035 23.151 −7.053 1.00 42.93 A ATOM 147 CA CPR 17 25.901 21.523 −5.293 1.00 44.04 A ATOM 148 CB CPR 17 27.294 22.114 −5.341 1.00 44.54 A ATOM 149 CG CPR 17 27.013 23.457 −5.940 1.00 41.76 A ATOM 150 C CPR 17 25.094 22.201 −4.187 1.00 43.03 A ATOM 151 O CPR 17 24.143 22.950 −4.445 1.00 46.68 A ATOM 152 N ILE 18 25.479 21.948 −2.951 1.00 37.16 A ATOM 153 H ILE 18 26.241 21.369 −2.774 0.00 0.00 A ATOM 154 CA ILE 18 24.808 22.563 −1.845 1.00 31.91 A ATOM 155 CB ILE 18 24.440 21.529 −0.760 1.00 30.83 A ATOM 156 CG2 ILE 18 23.536 20.468 −1.317 1.00 31.47 A ATOM 157 CG1 ILE 18 25.673 20.837 −0.210 1.00 29.48 A ATOM 158 CD1 ILE 18 25.302 19.795 0.814 1.00 32.94 A ATOM 159 C ILE 18 25.816 23.554 −1.304 1.00 33.54 A ATOM 160 O ILE 18 26.980 23.556 −1.725 1.00 34.41 A ATOM 161 N ILE 19 25.371 24.427 −0.409 1.00 32.41 A ATOM 162 H ILE 19 24.434 24.441 −0.124 0.00 0.00 A ATOM 163 CA ILE 19 26.265 25.388 0.195 1.00 29.98 A ATOM 164 CB ILE 19 25.855 26.791 −0.139 1.00 30.00 A ATOM 165 CG2 ILE 19 26.918 27.740 0.300 1.00 30.41 A ATOM 166 CG1 ILE 19 25.656 26.941 −1.643 1.00 32.92 A ATOM 167 CD1 ILE 19 26.917 27.008 −2.436 1.00 37.49 A ATOM 168 C ILE 19 26.103 25.193 1.681 1.00 30.86 A ATOM 169 O ILE 19 25.041 25.460 2.218 1.00 34.44 A ATOM 170 N ILE 20 27.134 24.676 2.335 1.00 30.07 A ATOM 171 H ILE 20 27.967 24.485 1.850 0.00 0.00 A ATOM 172 CA ILE 20 27.090 24.424 3.763 1.00 28.44 A ATOM 173 CB ILE 20 27.140 22.908 4.042 1.00 28.91 A ATOM 174 CG2 ILE 20 27.087 22.636 5.527 1.00 28.51 A ATOM 175 CG1 ILE 20 25.985 22.183 3.334 1.00 29.77 A ATOM 176 CD1 ILE 20 24.615 22.466 3.883 1.00 24.66 A ATOM 177 C ILE 20 28.307 25.062 4.410 1.00 29.67 A ATOM 178 O ILE 20 29.427 24.704 4.076 1.00 30.62 A ATOM 179 N GLY 21 28.092 26.000 5.329 1.00 29.96 A ATOM 180 H GLY 21 27.184 26.281 5.520 0.00 0.00 A ATOM 181 CA GLY 21 29.200 26.651 6.009 1.00 29.89 A ATOM 182 C GLY 21 29.956 27.552 5.062 1.00 30.91 A ATOM 183 O GLY 21 31.137 27.838 5.242 1.00 30.52 A ATOM 184 N GLY 22 29.258 27.992 4.029 1.00 31.91 A ATOM 185 H GLY 22 28.308 27.755 3.938 0.00 0.00 A ATOM 186 CA GLY 22 29.864 28.855 3.044 1.00 32.74 A ATOM 187 C GLY 22 30.523 28.096 1.911 1.00 34.29 A ATOM 188 O GLY 22 30.752 28.669 0.843 1.00 38.86 A ATOM 189 N VAL 23 30.793 26.809 2.111 1.00 33.50 A ATOM 190 H VAL 23 30.534 26.379 2.953 0.00 0.00 A ATOM 191 CA VAL 23 31.451 26.001 1.089 1.00 31.63 A ATOM 192 CB VAL 23 32.303 24.884 1.715 1.00 29.95 A ATOM 193 CG1 VAL 23 33.116 24.205 0.656 1.00 32.97 A ATOM 194 CG2 VAL 23 33.219 25.435 2.786 1.00 29.27 A ATOM 195 C VAL 23 30.478 25.374 0.105 1.00 33.45 A ATOM 196 O VAL 23 29.415 24.877 0.484 1.00 35.64 A ATOM 197 N ARG 24 30.843 25.417 −1.170 1.00 35.41 A ATOM 198 H ARG 24 31.677 25.851 −1.374 0.00 0.00 A ATOM 199 CA ARG 24 30.025 24.852 −2.235 1.00 35.87 A ATOM 200 CB ARG 24 30.369 25.536 −3.551 1.00 37.53 A ATOM 201 CG ARG 24 29.267 25.507 −4.570 1.00 49.38 A ATOM 202 CD ARG 24 29.738 26.035 −5.930 1.00 59.51 A ATOM 203 NE ARG 24 28.660 26.620 −6.738 1.00 65.55 A ATOM 204 HE ARG 24 28.229 27.405 −6.329 0.00 0.00 A ATOM 205 CZ ARG 24 28.270 26.162 −7.927 1.00 68.74 A ATOM 206 NH1 ARG 24 27.287 26.781 −8.576 1.00 70.59 A ATOM 207 HH11 ARG 24 26.840 27.589 −8.180 0.00 0.00 A ATOM 208 HH12 ARG 24 26.948 26.479 −9.470 0.00 0.00 A ATOM 209 NH2 ARG 24 28.840 25.074 −8.458 1.00 72.50 A ATOM 210 HH21 ARG 24 29.573 24.605 −7.958 0.00 0.00 A ATOM 211 HH22 ARG 24 28.564 24.697 −9.343 0.00 0.00 A ATOM 212 C ARG 24 30.406 23.388 −2.291 1.00 34.25 A ATOM 213 O ARG 24 31.500 23.053 −2.739 1.00 37.81 A ATOM 214 N ILE 25 29.556 22.528 −1.749 1.00 32.42 A ATOM 215 H ILE 25 28.718 22.866 −1.372 0.00 0.00 A ATOM 216 CA ILE 25 29.836 21.096 −1.724 1.00 30.16 A ATOM 217 CB ILE 25 29.411 20.470 −0.396 1.00 28.34 A ATOM 218 CG2 ILE 25 29.719 19.016 −0.413 1.00 27.27 A ATOM 219 CG1 ILE 25 30.144 21.126 0.770 1.00 25.31 A ATOM 220 CD1 ILE 25 29.649 20.681 2.099 1.00 21.21 A ATOM 221 C ILE 25 29.069 20.404 −2.828 1.00 31.39 A ATOM 222 O ILE 25 27.858 20.531 −2.921 1.00 34.30 A ATOM 223 N PRO 26 29.760 19.650 −3.679 1.00 31.82 A ATOM 224 CD PRO 26 31.209 19.404 −3.718 1.00 33.84 A ATOM 225 CA PRO 26 29.100 18.950 −4.776 1.00 31.70 A ATOM 226 CB PRO 26 30.280 18.406 −5.569 1.00 28.55 A ATOM 227 CG PRO 26 31.289 18.146 −4.538 1.00 29.11 A ATOM 228 C PRO 26 28.197 17.832 −4.294 1.00 33.75 A ATOM 229 O PRO 26 28.628 16.990 −3.500 1.00 35.64 A ATOM 230 N TYR 27 26.960 17.817 −4.794 1.00 35.20 A ATOM 231 H TYR 27 26.664 18.492 −5.439 0.00 0.00 A ATOM 232 CA TYR 27 25.976 16.796 −4.433 1.00 37.32 A ATOM 233 CB TYR 27 25.233 17.192 −3.159 1.00 36.46 A ATOM 234 CG TYR 27 24.426 16.076 −2.558 1.00 34.15 A ATOM 235 CD1 TYR 27 24.982 14.818 −2.392 1.00 33.22 A ATOM 236 CE1 TYR 27 24.246 13.773 −1.876 1.00 34.86 A ATOM 237 CD2 TYR 27 23.100 16.270 −2.181 1.00 33.09 A ATOM 238 CE2 TYR 27 22.352 15.233 −1.663 1.00 34.75 A ATOM 239 CZ TYR 27 22.934 13.982 −1.516 1.00 36.17 A ATOM 240 OH TYR 27 22.200 12.921 −1.041 1.00 39.92 A ATOM 241 HH TYR 27 22.752 12.129 −1.179 0.00 0.00 A ATOM 242 C TYR 27 24.980 16.664 −5.572 1.00 40.73 A ATOM 243 O TYR 27 24.791 17.612 −6.344 1.00 41.01 A ATOM 244 N GLU 28 24.344 15.498 −5.673 1.00 44.17 A ATOM 245 H GLU 28 24.544 14.807 −5.014 0.00 0.00 A ATOM 246 CA GLU 28 23.369 15.244 −6.741 1.00 47.93 A ATOM 247 CB GLU 28 22.718 13.871 −6.603 1.00 50.79 A ATOM 248 CG GLU 28 23.423 12.875 −5.701 1.00 59.51 A ATOM 249 CD GLU 28 22.436 11.873 −5.091 1.00 65.33 A ATOM 250 OE1 GLU 28 22.879 10.915 −4.413 1.00 67.99 A ATOM 251 OE2 GLU 28 21.205 12.064 −5.262 1.00 69.07 A ATOM 252 C GLU 28 22.263 16.280 −6.719 1.00 46.72 A ATOM 253 O GLU 28 22.055 17.013 −7.682 1.00 49.91 A ATOM 254 N LYS 29 21.545 16.309 −5.608 1.00 45.13 A ATOM 255 H LYS 29 21.818 15.700 −4.902 0.00 0.00 A ATOM 256 CA LYS 29 20.452 17.243 −5.413 1.00 42.09 A ATOM 257 CB LYS 29 19.300 16.547 −4.665 1.00 41.72 A ATOM 258 CG LYS 29 19.712 15.304 −3.854 1.00 43.47 A ATOM 259 CD LYS 29 18.495 14.489 −3.390 1.00 46.08 A ATOM 260 CE LYS 29 18.853 13.086 −2.815 1.00 46.96 A ATOM 261 NZ LYS 29 19.465 13.026 −1.442 1.00 42.08 A ATOM 262 HZ1 LYS 29 18.830 13.418 −0.711 0.00 0.00 A ATOM 263 HZ2 LYS 29 20.411 13.471 −1.418 0.00 0.00 A ATOM 264 HZ3 LYS 29 19.628 12.025 −1.231 0.00 0.00 A ATOM 265 C LYS 29 20.975 18.458 −4.648 1.00 40.27 A ATOM 266 O LYS 29 22.098 18.443 −4.146 1.00 39.24 A ATOM 267 N GLY 30 20.198 19.532 −4.640 1.00 39.41 A ATOM 268 H GLY 30 19.353 19.520 −5.136 0.00 0.00 A ATOM 269 CA GLY 30 20.583 20.734 −3.927 1.00 38.30 A ATOM 270 C GLY 30 19.669 20.920 −2.732 1.00 39.51 A ATOM 271 O GLY 30 19.017 19.962 −2.296 1.00 39.66 A ATOM 272 N LEU 31 19.601 22.136 −2.195 1.00 38.98 A ATOM 273 H LEU 31 20.093 22.883 −2.596 0.00 0.00 A ATOM 274 CA LEU 31 18.745 22.401 −1.036 1.00 38.14 A ATOM 275 CB LEU 31 19.572 22.773 0.192 1.00 32.38 A ATOM 276 CG LEU 31 20.242 21.583 0.858 1.00 30.44 A ATOM 277 CD1 LEU 31 20.983 22.007 2.087 1.00 29.64 A ATOM 278 CD2 LEU 31 19.183 20.603 1.229 1.00 31.90 A ATOM 279 C LEU 31 17.731 23.485 −1.305 1.00 39.50 A ATOM 280 O LEU 31 18.066 24.547 −1.811 1.00 42.83 A ATOM 281 N LEU 32 16.482 23.205 −0.981 1.00 40.50 A ATOM 282 H LEU 32 16.278 22.334 −0.627 0.00 0.00 A ATOM 283 CA LEU 32 15.411 24.163 −1.172 1.00 41.87 A ATOM 284 CB LEU 32 14.092 23.426 −1.176 1.00 40.48 A ATOM 285 CG LEU 32 14.085 22.333 −2.224 1.00 40.86 A ATOM 286 CD1 LEU 32 12.752 21.651 −2.203 1.00 43.18 A ATOM 287 CD2 LEU 32 14.349 22.941 −3.578 1.00 39.76 A ATOM 288 C LEU 32 15.379 25.240 −0.094 1.00 43.44 A ATOM 289 O LEU 32 15.364 24.930 1.104 1.00 44.03 A ATOM 290 N ALA 33 15.348 26.501 −0.518 1.00 45.84 A ATOM 291 H ALA 33 15.397 26.718 −1.475 0.00 0.00 A ATOM 292 CA ALA 33 15.287 27.618 0.417 1.00 49.65 A ATOM 293 CB ALA 33 16.519 27.624 1.292 1.00 49.82 A ATOM 294 C ALA 33 15.106 28.985 −0.262 1.00 52.83 A ATOM 295 O ALA 33 15.309 29.114 −1.478 1.00 55.37 A ATOM 296 N HIS 34 14.683 29.981 0.530 1.00 53.59 A ATOM 297 H HIS 34 14.500 29.756 1.467 0.00 0.00 A ATOM 298 CA HIS 34 14.476 31.366 0.064 1.00 53.41 A ATOM 299 CB HIS 34 13.614 32.149 1.091 1.00 56.17 A ATOM 300 CG HIS 34 13.390 33.612 0.781 1.00 57.42 A ATOM 301 CD2 HIS 34 13.729 34.728 1.478 1.00 57.47 A ATOM 302 ND1 HIS 34 12.634 34.052 −0.287 1.00 56.97 A ATOM 303 HD1 HIS 34 12.212 33.491 −0.972 0.00 0.00 A ATOM 304 CE1 HIS 34 12.513 35.369 −0.230 1.00 56.53 A ATOM 305 NE2 HIS 34 13.168 35.803 0.831 1.00 55.86 A ATOM 306 HE2 HIS 34 13.161 36.726 1.177 0.00 0.00 A ATOM 307 C HIS 34 15.855 32.014 −0.139 1.00 52.27 A ATOM 308 O HIS 34 16.032 32.778 −1.077 1.00 52.50 A ATOM 309 N SER 35 16.802 31.728 0.759 1.00 50.62 A ATOM 310 H SER 35 16.613 31.127 1.503 0.00 0.00 A ATOM 311 CA SER 35 18.172 32.243 0.670 1.00 46.85 A ATOM 312 CB SER 35 18.750 32.417 2.070 1.00 46.29 A ATOM 313 OG SER 35 19.004 31.146 2.658 1.00 49.31 A ATOM 314 HG SER 35 19.952 31.005 2.449 0.00 0.00 A ATOM 315 C SER 35 18.939 31.133 −0.043 1.00 44.18 A ATOM 316 O SER 35 18.353 30.374 −0.805 1.00 46.39 A ATOM 317 N ASP 36 20.226 30.995 0.239 1.00 40.32 A ATOM 318 H ASP 36 20.729 31.624 0.802 0.00 0.00 A ATOM 319 CA ASP 36 21.012 29.937 −0.382 1.00 39.23 A ATOM 320 CB ASP 36 22.485 30.320 −0.390 1.00 36.86 A ATOM 321 CG ASP 36 22.994 30.620 0.977 1.00 38.88 A ATOM 322 OD1 ASP 36 24.143 31.075 1.101 1.00 42.63 A ATOM 323 OD2 ASP 36 22.230 30.418 1.945 1.00 42.58 A ATOM 324 C ASP 36 20.805 28.619 0.379 1.00 38.60 A ATOM 325 O ASP 36 21.441 27.600 0.086 1.00 42.48 A ATOM 326 N GLY 37 19.971 28.667 1.409 1.00 35.01 A ATOM 327 H GLY 37 19.569 29.519 1.627 0.00 0.00 A ATOM 328 CA GLY 37 19.684 27.473 2.172 1.00 31.19 A ATOM 329 C GLY 37 20.830 26.842 2.918 1.00 29.85 A ATOM 330 O GLY 37 20.766 25.659 3.236 1.00 29.67 A ATOM 331 N ASP 38 21.839 27.636 3.252 1.00 28.70 A ATOM 332 H ASP 38 21.889 28.565 2.931 0.00 0.00 A ATOM 333 CA ASP 38 22.999 27.155 4.002 1.00 28.19 A ATOM 334 CB ASP 38 24.071 28.244 4.004 1.00 27.80 A ATOM 335 CG ASP 38 25.395 27.775 4.550 1.00 29.98 A ATOM 336 OD1 ASP 38 25.436 26.918 5.456 1.00 31.73 A ATOM 337 OD2 ASP 38 26.424 28.299 4.091 1.00 34.12 A ATOM 338 C ASP 38 22.595 26.821 5.446 1.00 30.24 A ATOM 339 O ASP 38 22.688 27.668 6.339 1.00 33.72 A ATOM 340 N VAL 39 22.132 25.594 5.679 1.00 29.74 A ATOM 341 H VAL 39 22.108 25.005 4.893 0.00 0.00 A ATOM 342 CA VAL 39 21.710 25.159 7.012 1.00 26.14 A ATOM 343 CB VAL 39 21.446 23.659 7.067 1.00 24.10 A ATOM 344 CG1 VAL 39 20.656 23.328 8.279 1.00 28.91 A ATOM 345 CG2 VAL 39 20.678 23.226 5.890 1.00 26.10 A ATOM 346 C VAL 39 22.731 25.458 8.092 1.00 26.31 A ATOM 347 O VAL 39 22.379 25.982 9.134 1.00 30.63 A ATOM 348 N ALA 40 23.999 25.176 7.830 1.00 25.68 A ATOM 349 H ALA 40 24.233 24.873 6.929 0.00 0.00 A ATOM 350 CA ALA 40 25.054 25.395 8.820 1.00 25.20 A ATOM 351 CB ALA 40 26.416 25.035 8.245 1.00 23.66 A ATOM 352 C ALA 40 25.100 26.810 9.336 1.00 24.88 A ATOM 353 O ALA 40 25.121 27.044 10.535 1.00 25.00 A ATOM 354 N LEU 41 25.115 27.768 8.431 1.00 26.04 A ATOM 355 H LEU 41 25.048 27.557 7.467 0.00 0.00 A ATOM 356 CA LEU 41 25.207 29.141 8.868 1.00 27.53 A ATOM 357 CB LEU 41 25.740 30.025 7.753 1.00 27.17 A ATOM 358 CG LEU 41 27.108 29.607 7.223 1.00 27.91 A ATOM 359 CD1 LEU 41 27.569 30.617 6.201 1.00 31.11 A ATOM 360 CD2 LEU 41 28.107 29.523 8.350 1.00 29.30 A ATOM 361 C LEU 41 23.931 29.701 9.478 1.00 30.47 A ATOM 362 O LEU 41 23.998 30.575 10.343 1.00 32.41 A ATOM 363 N HIS 42 22.767 29.199 9.075 1.00 30.55 A ATOM 364 H HIS 42 22.784 28.494 8.391 0.00 0.00 A ATOM 365 CA HIS 42 21.541 29.703 9.687 1.00 29.53 A ATOM 366 CB HIS 42 20.300 29.144 9.035 1.00 30.33 A ATOM 367 CG HIS 42 20.127 29.581 7.626 1.00 32.60 A ATOM 368 CD2 HIS 42 20.790 30.513 6.905 1.00 33.16 A ATOM 369 ND1 HIS 42 19.199 29.015 6.779 1.00 40.31 A ATOM 370 CE1 HIS 42 19.305 29.584 5.589 1.00 38.43 A ATOM 371 NE2 HIS 42 20.262 30.493 5.640 1.00 34.59 A ATOM 372 HE2 HIS 42 20.618 31.054 4.902 0.00 0.00 A ATOM 373 C HIS 42 21.560 29.300 11.136 1.00 28.70 A ATOM 374 O HIS 42 21.321 30.125 11.998 1.00 30.99 A ATOM 375 N ALA 43 21.910 28.051 11.411 1.00 26.33 A ATOM 376 H ALA 43 22.140 27.422 10.690 0.00 0.00 A ATOM 377 CA ALA 43 21.958 27.604 12.785 1.00 27.10 A ATOM 378 CB ALA 43 22.269 26.148 12.849 1.00 29.62 A ATOM 379 C ALA 43 22.985 28.419 13.573 1.00 29.27 A ATOM 380 O ALA 43 22.696 28.891 14.672 1.00 31.69 A ATOM 381 N LEU 44 24.172 28.620 13.011 1.00 29.91 A ATOM 382 H LEU 44 24.370 28.225 12.135 0.00 0.00 A ATOM 383 CA LEU 44 25.190 29.406 13.705 1.00 29.86 A ATOM 384 CB LEU 44 26.479 29.484 12.881 1.00 26.00 A ATOM 385 CG LEU 44 27.587 30.381 13.437 1.00 23.44 A ATOM 386 CD1 LEU 44 27.957 29.926 14.834 1.00 21.62 A ATOM 387 CD2 LEU 44 28.802 30.343 12.522 1.00 19.96 A ATOM 388 C LEU 44 24.636 30.808 13.969 1.00 31.04 A ATOM 389 O LEU 44 24.715 31.315 15.082 1.00 34.25 A ATOM 390 N THR 45 24.023 31.406 12.957 1.00 30.25 A ATOM 391 H THR 45 23.932 30.955 12.103 0.00 0.00 A ATOM 392 CA THR 45 23.454 32.730 13.092 1.00 30.88 A ATOM 393 CB THR 45 22.706 33.124 11.816 1.00 32.62 A ATOM 394 OG1 THR 45 23.614 33.118 10.705 1.00 35.22 A ATOM 395 HG1 THR 45 24.335 33.729 10.867 0.00 0.00 A ATOM 396 CG2 THR 45 22.065 34.502 11.966 1.00 32.65 A ATOM 397 C THR 45 22.494 32.799 14.286 1.00 32.31 A ATOM 398 O THR 45 22.683 33.610 15.182 1.00 35.22 A ATOM 399 N ASP 46 21.488 31.937 14.322 1.00 31.17 A ATOM 400 H ASP 46 21.344 31.291 13.598 0.00 0.00 A ATOM 401 CA ASP 46 20.542 31.949 15.423 1.00 30.62 A ATOM 402 CB ASP 46 19.520 30.853 15.265 1.00 32.40 A ATOM 403 CG ASP 46 18.434 31.218 14.333 1.00 34.20 A ATOM 404 OD1 ASP 46 17.575 30.353 14.049 1.00 38.98 A ATOM 405 OD2 ASP 46 18.441 32.372 13.884 1.00 36.02 A ATOM 406 C ASP 46 21.186 31.759 16.768 1.00 32.47 A ATOM 407 O ASP 46 20.675 32.255 17.773 1.00 33.35 A ATOM 408 N ALA 47 22.261 30.978 16.805 1.00 30.81 A ATOM 409 H ALA 47 22.579 30.573 15.968 0.00 0.00 A ATOM 410 CA ALA 47 22.943 30.723 18.060 1.00 32.11 A ATOM 411 CB ALA 47 23.993 29.682 17.879 1.00 35.31 A ATOM 412 C ALA 47 23.556 32.008 18.588 1.00 32.83 A ATOM 413 O ALA 47 23.509 32.274 19.791 1.00 34.02 A ATOM 414 N LEU 48 24.128 32.795 17.681 1.00 30.84 A ATOM 415 H LEU 48 24.134 32.492 16.745 0.00 0.00 A ATOM 416 CA LEU 48 24.739 34.071 18.025 1.00 30.17 A ATOM 417 CB LEU 48 25.553 34.592 16.844 1.00 28.10 A ATOM 418 CG LEU 48 26.809 33.774 16.530 1.00 30.19 A ATOM 419 CD1 LEU 48 27.344 34.148 15.158 1.00 27.92 A ATOM 420 CD2 LEU 48 27.875 33.981 17.630 1.00 26.45 A ATOM 421 C LEU 48 23.647 35.070 18.404 1.00 31.67 A ATOM 422 O LEU 48 23.694 35.665 19.476 1.00 34.50 A ATOM 423 N LEU 49 22.649 35.239 17.541 1.00 32.36 A ATOM 424 H LEU 49 22.656 34.735 16.704 0.00 0.00 A ATOM 425 CA LEU 49 21.544 36.147 17.824 1.00 31.40 A ATOM 426 CB LEU 49 20.468 36.059 16.749 1.00 31.09 A ATOM 427 CG LEU 49 20.777 36.715 15.410 1.00 32.22 A ATOM 428 CD1 LEU 49 19.570 36.601 14.491 1.00 33.49 A ATOM 429 CD2 LEU 49 21.125 38.172 15.637 1.00 31.20 A ATOM 430 C LEU 49 20.938 35.728 19.144 1.00 32.06 A ATOM 431 O LEU 49 20.652 36.561 19.985 1.00 32.69 A ATOM 432 N GLY 50 20.781 34.423 19.328 1.00 32.56 A ATOM 433 H GLY 50 21.056 33.819 18.619 0.00 0.00 A ATOM 434 CA GLY 50 20.219 33.899 20.561 1.00 35.79 A ATOM 435 C GLY 50 20.976 34.321 21.814 1.00 36.88 A ATOM 436 O GLY 50 20.386 34.829 22.766 1.00 40.51 A ATOM 437 N ALA 51 22.287 34.130 21.819 1.00 35.88 A ATOM 438 H ALA 51 22.714 33.708 21.043 0.00 0.00 A ATOM 439 CA ALA 51 23.085 34.507 22.965 1.00 33.52 A ATOM 440 CB ALA 51 24.498 34.074 22.761 1.00 33.00 A ATOM 441 C ALA 51 23.012 36.017 23.200 1.00 34.92 A ATOM 442 O ALA 51 22.999 36.478 24.339 1.00 36.43 A ATOM 443 N ALA 52 22.931 36.791 22.130 1.00 34.18 A ATOM 444 H ALA 52 22.938 36.379 21.237 0.00 0.00 A ATOM 445 CA ALA 52 22.850 38.240 22.262 1.00 35.75 A ATOM 446 CB ALA 52 23.336 38.898 20.985 1.00 36.63 A ATOM 447 C ALA 52 21.432 38.719 22.576 1.00 35.92 A ATOM 448 O ALA 52 21.192 39.915 22.712 1.00 38.03 A ATOM 449 N ALA 53 20.498 37.784 22.686 1.00 36.22 A ATOM 450 H ALA 53 20.743 36.842 22.572 0.00 0.00 A ATOM 451 CA ALA 53 19.087 38.089 22.940 1.00 36.19 A ATOM 452 CB ALA 53 18.901 38.734 24.293 1.00 37.51 A ATOM 453 C ALA 53 18.509 38.971 21.845 1.00 36.35 A ATOM 454 O ALA 53 17.726 39.870 22.106 1.00 39.81 A ATOM 455 N LEU 54 18.911 38.717 20.609 1.00 36.46 A ATOM 456 H LEU 54 19.550 37.995 20.460 0.00 0.00 A ATOM 457 CA LEU 54 18.416 39.485 19.487 1.00 34.04 A ATOM 458 CB LEU 54 19.562 39.971 18.616 1.00 33.54 A ATOM 459 CG LEU 54 20.483 40.981 19.291 1.00 31.52 A ATOM 460 CD1 LEU 54 21.641 41.288 18.387 1.00 32.68 A ATOM 461 CD2 LEU 54 19.720 42.233 19.583 1.00 29.52 A ATOM 462 C LEU 54 17.401 38.709 18.664 1.00 35.10 A ATOM 463 O LEU 54 17.046 39.115 17.556 1.00 37.92 A ATOM 464 N GLY 55 16.918 37.600 19.206 1.00 35.75 A ATOM 465 H GLY 55 17.225 37.273 20.080 0.00 0.00 A ATOM 466 CA GLY 55 15.902 36.832 18.512 1.00 36.80 A ATOM 467 C GLY 55 16.385 35.718 17.633 1.00 38.78 A ATOM 468 O GLY 55 17.022 34.772 18.093 1.00 39.32 A ATOM 469 N ASP 56 16.011 35.795 16.372 1.00 42.32 A ATOM 470 H ASP 56 15.447 36.514 16.028 0.00 0.00 A ATOM 471 CA ASP 56 16.417 34.794 15.420 1.00 46.79 A ATOM 472 CB ASP 56 15.500 33.551 15.466 1.00 48.59 A ATOM 473 CG ASP 56 14.098 33.795 14.916 1.00 50.08 A ATOM 474 OD1 ASP 56 13.929 34.568 13.956 1.00 50.66 A ATOM 475 OD2 ASP 56 13.149 33.160 15.421 1.00 52.31 A ATOM 476 C ASP 56 16.519 35.395 14.030 1.00 48.81 A ATOM 477 O ASP 56 16.076 36.525 13.786 1.00 50.01 A ATOM 478 N ILE 57 17.085 34.616 13.118 1.00 50.51 A ATOM 479 H ILE 57 17.289 33.709 13.397 0.00 0.00 A ATOM 480 CA ILE 57 17.302 35.028 11.747 1.00 49.88 A ATOM 481 CB ILE 57 18.265 34.030 11.029 1.00 46.50 A ATOM 482 CG2 ILE 57 17.525 32.860 10.403 1.00 40.87 A ATOM 483 CG1 ILE 57 19.064 34.756 9.969 1.00 48.12 A ATOM 484 CD1 ILE 57 19.983 33.839 9.191 1.00 53.89 A ATOM 485 C ILE 57 15.980 35.241 11.003 1.00 51.86 A ATOM 486 O ILE 57 15.888 36.138 10.174 1.00 52.56 A ATOM 487 N GLY 58 14.938 34.505 11.390 1.00 54.04 A ATOM 488 H GLY 58 15.018 33.895 12.161 0.00 0.00 A ATOM 489 CA GLY 58 13.631 34.623 10.749 1.00 58.57 A ATOM 490 C GLY 58 12.850 35.867 11.146 1.00 61.78 A ATOM 491 O GLY 58 11.771 36.154 10.619 1.00 62.41 A ATOM 492 N LYS 59 13.370 36.564 12.145 1.00 65.48 A ATOM 493 H LYS 59 14.139 36.186 12.624 0.00 0.00 A ATOM 494 CA LYS 59 12.778 37.798 12.626 1.00 67.57 A ATOM 495 CB LYS 59 12.871 37.871 14.158 1.00 69.95 A ATOM 496 CG LYS 59 12.595 39.248 14.751 1.00 73.60 A ATOM 497 CD LYS 59 13.439 39.491 15.994 1.00 78.34 A ATOM 498 CE LYS 59 13.886 40.964 16.113 1.00 83.80 A ATOM 499 NZ LYS 59 14.883 41.230 17.225 1.00 85.43 A ATOM 500 HZ1 LYS 59 15.146 42.231 17.277 0.00 0.00 A ATOM 501 HZ2 LYS 59 15.737 40.635 17.087 0.00 0.00 A ATOM 502 HZ3 LYS 59 14.447 40.950 18.126 0.00 0.00 A ATOM 503 C LYS 59 13.606 38.912 11.999 1.00 67.49 A ATOM 504 O LYS 59 13.087 39.977 11.687 1.00 70.83 A ATOM 505 N LEU 60 14.895 38.661 11.818 1.00 65.48 A ATOM 506 H LEU 60 15.256 37.794 12.098 0.00 0.00 A ATOM 507 CA LEU 60 15.784 39.650 11.236 1.00 66.29 A ATOM 508 CB LEU 60 17.209 39.400 11.688 1.00 66.92 A ATOM 509 CG LEU 60 17.791 40.434 12.633 1.00 67.54 A ATOM 510 CD1 LEU 60 17.408 40.090 14.079 1.00 66.42 A ATOM 511 CD2 LEU 60 19.303 40.448 12.437 1.00 67.11 A ATOM 512 C LEU 60 15.779 39.718 9.712 1.00 67.19 A ATOM 513 O LEU 60 15.999 40.790 9.139 1.00 67.82 A ATOM 514 N PHE 61 15.625 38.565 9.064 1.00 67.12 A ATOM 515 H PHE 61 15.472 37.762 9.582 0.00 0.00 A ATOM 516 CA PHE 61 15.620 38.466 7.601 1.00 66.38 A ATOM 517 CB PHE 61 16.989 37.953 7.076 1.00 64.98 A ATOM 518 CG PHE 61 18.203 38.485 7.829 1.00 63.28 A ATOM 519 CD1 PHE 61 18.516 39.840 7.835 1.00 62.57 A ATOM 520 CD2 PHE 61 19.023 37.618 8.545 1.00 62.14 A ATOM 521 CE1 PHE 61 19.624 40.315 8.549 1.00 61.04 A ATOM 522 CE2 PHE 61 20.131 38.087 9.257 1.00 60.19 A ATOM 523 CZ PHE 61 20.429 39.433 9.260 1.00 58.98 A ATOM 524 C PHE 61 14.486 37.494 7.189 1.00 66.51 A ATOM 525 O PHE 61 14.719 36.317 6.915 1.00 67.05 A ATOM 526 N PRO 62 13.243 37.992 7.128 1.00 66.73 A ATOM 527 CD PRO 62 12.902 39.379 7.480 1.00 65.79 A ATOM 528 CA PRO 62 12.029 37.248 6.773 1.00 68.15 A ATOM 529 CB PRO 62 10.941 38.304 6.933 1.00 67.13 A ATOM 530 CG PRO 62 11.501 39.232 7.952 1.00 65.97 A ATOM 531 C PRO 62 11.940 36.609 5.386 1.00 71.55 A ATOM 532 O PRO 62 12.412 37.177 4.400 1.00 72.34 A ATOM 533 N ASP 63 11.267 35.456 5.318 1.00 75.18 A ATOM 534 H ASP 63 10.965 35.007 6.139 0.00 0.00 A ATOM 535 CA ASP 63 11.042 34.727 4.064 1.00 78.62 A ATOM 536 CB ASP 63 10.181 33.491 4.293 1.00 79.66 A ATOM 537 CG ASP 63 10.859 32.464 5.138 1.00 83.31 A ATOM 538 OD1 ASP 63 11.369 32.844 6.213 1.00 88.01 A ATOM 539 OD2 ASP 63 10.879 31.279 4.737 1.00 84.56 A ATOM 540 C ASP 63 10.227 35.632 3.192 1.00 81.76 A ATOM 541 O ASP 63 10.337 35.611 1.964 1.00 83.71 A ATOM 542 N THR 64 9.337 36.355 3.864 1.00 84.86 A ATOM 543 H THR 64 9.314 36.225 4.830 0.00 0.00 A ATOM 544 CA THR 64 8.425 37.308 3.248 1.00 87.36 A ATOM 545 CB THR 64 7.524 37.998 4.337 1.00 88.93 A ATOM 546 OG1 THR 64 8.274 38.994 5.059 1.00 90.59 A ATOM 547 HG1 THR 64 8.477 39.758 4.500 0.00 0.00 A ATOM 548 CG2 THR 64 6.998 36.953 5.336 1.00 88.86 A ATOM 549 C THR 64 9.183 38.370 2.434 1.00 87.15 A ATOM 550 O THR 64 8.837 38.650 1.283 1.00 88.81 A ATOM 551 N ASP 65 10.230 38.938 3.023 1.00 85.20 A ATOM 552 H ASP 65 10.527 38.653 3.909 0.00 0.00 A ATOM 553 CA ASP 65 11.003 39.954 2.343 1.00 83.08 A ATOM 554 CB ASP 65 11.933 40.647 3.321 1.00 83.06 A ATOM 555 CG ASP 65 12.343 42.009 2.849 1.00 83.76 A ATOM 556 OD1 ASP 65 12.572 42.171 1.629 1.00 83.60 A ATOM 557 OD2 ASP 65 12.422 42.920 3.698 1.00 85.48 A ATOM 558 C ASP 65 11.782 39.335 1.189 1.00 82.81 A ATOM 559 O ASP 65 12.714 38.543 1.387 1.00 82.23 A ATOM 560 N PRO 66 11.404 39.694 −0.046 1.00 83.01 A ATOM 561 CD PRO 66 10.385 40.721 −0.329 1.00 84.12 A ATOM 562 CA PRO 66 12.008 39.218 −1.292 1.00 82.43 A ATOM 563 CB PRO 66 11.046 39.747 −2.350 1.00 83.11 A ATOM 564 CG PRO 66 10.655 41.065 −1.781 1.00 83.63 A ATOM 565 C PRO 66 13.423 39.740 −1.509 1.00 80.78 A ATOM 566 O PRO 66 14.080 39.382 −2.488 1.00 80.72 A ATOM 567 N ALA 67 13.876 40.611 −0.616 1.00 78.31 A ATOM 568 H ALA 67 13.309 40.951 0.117 0.00 0.00 A ATOM 569 CA ALA 67 15.225 41.142 −0.710 1.00 77.87 A ATOM 570 CB ALA 67 15.373 42.341 0.212 1.00 78.30 A ATOM 571 C ALA 67 16.188 40.027 −0.288 1.00 77.86 A ATOM 572 O ALA 67 17.355 39.969 −0.706 1.00 79.36 A ATOM 573 N PHE 68 15.667 39.111 0.517 1.00 75.08 A ATOM 574 H PHE 68 14.735 39.205 0.811 0.00 0.00 A ATOM 575 CA PHE 68 16.461 38.011 1.016 1.00 71.36 A ATOM 576 CB PHE 68 15.986 37.672 2.423 1.00 68.67 A ATOM 577 CG PHE 68 15.950 38.863 3.342 1.00 64.36 A ATOM 578 CD1 PHE 68 14.802 39.172 4.062 1.00 61.72 A ATOM 579 CD2 PHE 68 17.071 39.674 3.490 1.00 61.25 A ATOM 580 CE1 PHE 68 14.773 40.266 4.915 1.00 59.55 A ATOM 581 CE2 PHE 68 17.050 40.769 4.341 1.00 59.58 A ATOM 582 CZ PHE 68 15.898 41.065 5.056 1.00 59.60 A ATOM 583 C PHE 68 16.452 36.782 0.115 1.00 70.65 A ATOM 584 O PHE 68 17.121 35.791 0.406 1.00 71.05 A ATOM 585 N LYS 69 15.701 36.831 −0.978 1.00 69.82 A ATOM 586 H LYS 69 15.259 37.664 −1.238 0.00 0.00 A ATOM 587 CA LYS 69 15.658 35.691 −1.877 1.00 71.04 A ATOM 588 CB LYS 69 14.625 35.895 −2.972 1.00 74.41 A ATOM 589 CG LYS 69 14.518 34.708 −3.898 1.00 80.75 A ATOM 590 CD LYS 69 13.979 35.148 −5.236 1.00 88.48 A ATOM 591 CE LYS 69 14.316 34.142 −6.331 1.00 93.94 A ATOM 592 NZ LYS 69 14.057 34.704 −7.700 1.00 97.54 A ATOM 593 HZ1 LYS 69 14.309 33.986 −8.410 0.00 0.00 A ATOM 594 HZ2 LYS 69 14.646 35.549 −7.842 0.00 0.00 A ATOM 595 HZ3 LYS 69 13.052 34.951 −7.798 0.00 0.00 A ATOM 596 C LYS 69 17.041 35.497 −2.496 1.00 70.29 A ATOM 597 O LYS 69 17.621 36.440 −3.040 1.00 71.48 A ATOM 598 N GLY 70 17.538 34.261 −2.438 1.00 67.56 A ATOM 599 H GLY 70 17.039 33.499 −2.195 0.00 0.00 A ATOM 600 CA GLY 70 18.854 33.922 −2.947 1.00 61.75 A ATOM 601 C GLY 70 19.984 34.434 −2.070 1.00 58.57 A ATOM 602 O GLY 70 21.147 34.195 −2.389 1.00 59.45 A ATOM 603 N ALA 71 19.655 35.060 −0.937 1.00 54.87 A ATOM 604 H ALA 71 18.711 35.134 −0.691 0.00 0.00 A ATOM 605 CA ALA 71 20.660 35.644 −0.045 1.00 51.47 A ATOM 606 CB ALA 71 20.009 36.234 1.192 1.00 50.56 A ATOM 607 C ALA 71 21.808 34.734 0.356 1.00 49.57 A ATOM 608 O ALA 71 21.616 33.567 0.701 1.00 52.68 A ATOM 609 N ASP 72 23.009 35.284 0.290 1.00 44.98 A ATOM 610 H ASP 72 23.118 36.214 0.003 0.00 0.00 A ATOM 611 CA ASP 72 24.209 34.569 0.658 1.00 39.97 A ATOM 612 CB ASP 72 25.399 35.353 0.124 1.00 39.91 A ATOM 613 CG ASP 72 26.725 34.897 0.681 1.00 44.97 A ATOM 614 OD1 ASP 72 26.781 34.214 1.722 1.00 50.04 A ATOM 615 OD2 ASP 72 27.758 35.270 0.088 1.00 49.57 A ATOM 616 C ASP 72 24.164 34.584 2.177 1.00 39.39 A ATOM 617 O ASP 72 24.232 35.643 2.795 1.00 40.77 A ATOM 618 N SER 73 24.056 33.415 2.792 1.00 36.91 A ATOM 619 H SER 73 24.059 32.605 2.242 0.00 0.00 A ATOM 620 CA SER 73 23.985 33.345 4.243 1.00 34.67 A ATOM 621 CB SER 73 23.720 31.925 4.690 1.00 34.49 A ATOM 622 OG SER 73 22.424 31.527 4.285 1.00 34.67 A ATOM 623 HG SER 73 22.614 31.527 3.337 0.00 0.00 A ATOM 624 C SER 73 25.145 33.936 5.029 1.00 35.77 A ATOM 625 O SER 73 24.980 34.254 6.207 1.00 37.56 A ATOM 626 N ARG 74 26.313 34.065 4.403 1.00 36.11 A ATOM 627 H ARG 74 26.383 33.728 3.488 0.00 0.00 A ATOM 628 CA ARG 74 27.473 34.642 5.066 1.00 35.20 A ATOM 629 CB ARG 74 28.731 34.490 4.252 1.00 31.95 A ATOM 630 CG ARG 74 29.288 33.104 4.285 1.00 33.83 A ATOM 631 CD ARG 74 30.599 33.062 3.543 1.00 37.00 A ATOM 632 NE ARG 74 31.631 33.803 4.258 1.00 38.05 A ATOM 633 HE ARG 74 31.381 34.195 5.104 0.00 0.00 A ATOM 634 CZ ARG 74 32.859 34.003 3.807 1.00 37.27 A ATOM 635 NH1 ARG 74 33.734 34.677 4.544 1.00 41.80 A ATOM 636 HH11 ARG 74 33.445 35.003 5.458 0.00 0.00 A ATOM 637 HH12 ARG 74 34.704 34.865 4.324 0.00 0.00 A ATOM 638 NH2 ARG 74 33.195 33.559 2.606 1.00 35.06 A ATOM 639 HH21 ARG 74 32.527 33.068 2.040 0.00 0.00 A ATOM 640 HH22 ARG 74 34.127 33.680 2.253 0.00 0.00 A ATOM 641 C ARG 74 27.197 36.085 5.194 1.00 36.89 A ATOM 642 O ARG 74 27.658 36.728 6.126 1.00 39.99 A ATOM 643 N GLU 75 26.469 36.611 4.225 1.00 39.34 A ATOM 644 H GLU 75 26.172 36.063 3.459 0.00 0.00 A ATOM 645 CA GLU 75 26.107 38.016 4.251 1.00 43.69 A ATOM 646 CB GLU 75 25.405 38.397 2.965 1.00 49.06 A ATOM 647 CG GLU 75 25.732 39.764 2.441 1.00 58.61 A ATOM 648 CD GLU 75 25.521 39.823 0.937 1.00 65.82 A ATOM 649 OE1 GLU 75 24.347 39.852 0.497 1.00 67.54 A ATOM 650 OE2 GLU 75 26.534 39.797 0.196 1.00 71.24 A ATOM 651 C GLU 75 25.181 38.219 5.443 1.00 41.79 A ATOM 652 O GLU 75 25.344 39.183 6.189 1.00 42.71 A ATOM 653 N LEU 76 24.244 37.291 5.645 1.00 38.47 A ATOM 654 H LEU 76 24.174 36.559 4.997 0.00 0.00 A ATOM 655 CA LEU 76 23.324 37.373 6.777 1.00 35.34 A ATOM 656 CB LEU 76 22.195 36.353 6.659 1.00 36.17 A ATOM 657 CG LEU 76 21.340 36.406 5.387 1.00 37.48 A ATOM 658 CD1 LEU 76 20.128 35.507 5.531 1.00 39.41 A ATOM 659 CD2 LEU 76 20.872 37.807 5.143 1.00 41.52 A ATOM 660 C LEU 76 24.084 37.151 8.078 1.00 34.45 A ATOM 661 O LEU 76 23.808 37.811 9.076 1.00 36.98 A ATOM 662 N LEU 77 25.050 36.238 8.071 1.00 32.22 A ATOM 663 H LEU 77 25.239 35.738 7.259 0.00 0.00 A ATOM 664 CA LEU 77 25.838 35.977 9.268 1.00 30.77 A ATOM 665 CB LEU 77 26.859 34.873 9.023 1.00 29.28 A ATOM 666 CG LEU 77 27.944 34.708 10.097 1.00 26.98 A ATOM 667 CD1 LEU 77 27.307 34.498 11.453 1.00 26.01 A ATOM 668 CD2 LEU 77 28.860 33.551 9.746 1.00 21.32 A ATOM 669 C LEU 77 26.571 37.232 9.711 1.00 32.43 A ATOM 670 O LEU 77 26.551 37.583 10.885 1.00 35.39 A ATOM 671 N ARG 78 27.208 37.917 8.772 1.00 34.22 A ATOM 672 H ARG 78 27.201 37.585 7.849 0.00 0.00 A ATOM 673 CA ARG 78 27.948 39.126 9.095 1.00 34.89 A ATOM 674 CB ARG 78 28.732 39.602 7.886 1.00 34.05 A ATOM 675 CG ARG 78 29.753 38.607 7.419 1.00 39.13 A ATOM 676 CD ARG 78 30.669 39.198 6.372 1.00 43.99 A ATOM 677 NE ARG 78 30.781 38.313 5.221 1.00 51.06 A ATOM 678 HE ARG 78 31.382 37.541 5.397 0.00 0.00 A ATOM 679 CZ ARG 78 30.101 38.477 4.089 1.00 53.91 A ATOM 680 NH1 ARG 78 30.253 37.611 3.087 1.00 57.23 A ATOM 681 HH11 ARG 78 30.857 36.822 3.206 0.00 0.00 A ATOM 682 HH12 ARG 78 29.740 37.667 2.218 0.00 0.00 A ATOM 683 NH2 ARG 78 29.277 39.518 3.955 1.00 57.96 A ATOM 684 HH21 ARG 78 29.158 40.170 4.708 0.00 0.00 A ATOM 685 HH22 ARG 78 28.722 39.671 3.124 0.00 0.00 A ATOM 686 C ARG 78 27.089 40.256 9.653 1.00 35.89 A ATOM 687 O ARG 78 27.516 40.953 10.566 1.00 39.01 A ATOM 688 N GLU 79 25.881 40.429 9.125 1.00 35.00 A ATOM 689 H GLU 79 25.583 39.856 8.387 0.00 0.00 A ATOM 690 CA GLU 79 24.989 41.478 9.600 1.00 35.61 A ATOM 691 CB GLU 79 23.752 41.574 8.723 1.00 38.12 A ATOM 692 CG GLU 79 22.735 42.605 9.205 1.00 44.19 A ATOM 693 CD GLU 79 23.275 44.037 9.258 1.00 48.14 A ATOM 694 OE1 GLU 79 24.453 44.285 8.902 1.00 52.30 A ATOM 695 OE2 GLU 79 22.501 44.930 9.658 1.00 47.94 A ATOM 696 C GLU 79 24.551 41.218 11.022 1.00 36.88 A ATOM 697 O GLU 79 24.613 42.102 11.875 1.00 38.40 A ATOM 698 N ALA 80 24.034 40.021 11.256 1.00 36.17 A ATOM 699 H ALA 80 23.938 39.393 10.506 0.00 0.00 A ATOM 700 CA ALA 80 23.611 39.644 12.581 1.00 35.43 A ATOM 701 CB ALA 80 23.231 38.201 12.603 1.00 36.92 A ATOM 702 C ALA 80 24.800 39.883 13.491 1.00 36.03 A ATOM 703 O ALA 80 24.663 40.481 14.550 1.00 37.36 A ATOM 704 N TRP 81 25.985 39.482 13.051 1.00 34.52 A ATOM 705 H TRP 81 26.070 39.036 12.182 0.00 0.00 A ATOM 706 CA TRP 81 27.163 39.688 13.872 1.00 36.48 A ATOM 707 CB TRP 81 28.388 39.029 13.258 1.00 34.24 A ATOM 708 CG TRP 81 29.612 39.109 14.125 1.00 35.45 A ATOM 709 CD2 TRP 81 29.739 38.665 15.483 1.00 36.70 A ATOM 710 CE2 TRP 81 31.077 38.903 15.878 1.00 35.64 A ATOM 711 CE3 TRP 81 28.859 38.080 16.403 1.00 36.81 A ATOM 712 CD1 TRP 81 30.837 39.586 13.766 1.00 37.71 A ATOM 713 NE1 TRP 81 31.724 39.463 14.812 1.00 37.51 A ATOM 714 HE1 TRP 81 32.683 39.695 14.795 0.00 0.00 A ATOM 715 CZ2 TRP 81 31.551 38.581 17.141 1.00 35.63 A ATOM 716 CZ3 TRP 81 29.332 37.757 17.662 1.00 36.48 A ATOM 717 CH2 TRP 81 30.667 38.009 18.019 1.00 37.36 A ATOM 718 C TRP 81 27.428 41.172 14.068 1.00 39.20 A ATOM 719 O TRP 81 27.865 41.597 15.137 1.00 40.70 A ATOM 720 N ARG 82 27.163 41.964 13.039 1.00 41.20 A ATOM 721 H ARG 82 26.808 41.584 12.212 0.00 0.00 A ATOM 722 CA ARG 82 27.385 43.395 13.125 1.00 43.01 A ATOM 723 CB ARG 82 26.984 44.083 11.824 1.00 45.94 A ATOM 724 CG ARG 82 27.350 45.561 11.768 1.00 51.33 A ATOM 725 CD ARG 82 26.745 46.269 10.545 1.00 55.76 A ATOM 726 NE ARG 82 25.280 46.291 10.560 1.00 58.28 A ATOM 727 HE ARG 82 24.844 45.831 9.811 0.00 0.00 A ATOM 728 CZ ARG 82 24.536 46.903 11.479 1.00 59.82 A ATOM 729 NH1 ARG 82 23.214 46.852 11.398 1.00 60.94 A ATOM 730 HH11 ARG 82 22.843 46.338 10.611 0.00 0.00 A ATOM 731 HH12 ARG 82 22.566 47.270 12.026 0.00 0.00 A ATOM 732 NH2 ARG 82 25.110 47.586 12.465 1.00 61.01 A ATOM 733 HH21 ARG 82 26.109 47.637 12.514 0.00 0.00 A ATOM 734 HH22 ARG 82 24.582 48.056 13.173 0.00 0.00 A ATOM 735 C ARG 82 26.520 43.907 14.253 1.00 44.80 A ATOM 736 O ARG 82 27.013 44.500 15.213 1.00 46.01 A ATOM 737 N ARG 83 25.232 43.605 14.163 1.00 46.09 A ATOM 738 H ARG 83 24.935 43.057 13.412 0.00 0.00 A ATOM 739 CA ARG 83 24.272 44.031 15.162 1.00 47.04 A ATOM 740 CB ARG 83 22.868 43.607 14.753 1.00 48.41 A ATOM 741 CG ARG 83 22.515 44.010 13.345 1.00 54.45 A ATOM 742 CD ARG 83 21.028 43.865 13.065 1.00 60.36 A ATOM 743 NE ARG 83 20.769 44.120 11.649 1.00 67.66 A ATOM 744 HE ARG 83 21.579 44.220 11.109 0.00 0.00 A ATOM 745 CZ ARG 83 19.567 44.138 11.074 1.00 71.21 A ATOM 746 NH1 ARG 83 19.464 44.382 9.764 1.00 73.92 A ATOM 747 HH11 ARG 83 20.326 44.527 9.248 0.00 0.00 A ATOM 748 HH12 ARG 83 18.604 44.401 9.251 0.00 0.00 A ATOM 749 NH2 ARG 83 18.477 43.905 11.800 1.00 73.75 A ATOM 750 HH21 ARG 83 18.571 43.717 12.780 0.00 0.00 A ATOM 751 HH22 ARG 83 17.549 43.896 11.415 0.00 0.00 A ATOM 752 C ARG 83 24.603 43.474 16.538 1.00 47.66 A ATOM 753 O ARG 83 24.438 44.164 17.543 1.00 51.10 A ATOM 754 N ILE 84 25.107 42.247 16.586 1.00 45.77 A ATOM 755 H ILE 84 25.265 41.764 15.755 0.00 0.00 A ATOM 756 CA ILE 84 25.433 41.628 17.860 1.00 44.71 A ATOM 757 CB ILE 84 25.816 40.142 17.677 1.00 43.63 A ATOM 758 CG2 ILE 84 26.330 39.548 18.998 1.00 39.67 A ATOM 759 CG1 ILE 84 24.606 39.360 17.164 1.00 41.19 A ATOM 760 CD1 ILE 84 24.919 37.949 16.774 1.00 40.05 A ATOM 761 C ILE 84 26.550 42.377 18.567 1.00 45.94 A ATOM 762 O ILE 84 26.493 42.609 19.778 1.00 46.71 A ATOM 763 N GLN 85 27.557 42.772 17.803 1.00 46.56 A ATOM 764 H GLN 85 27.535 42.576 16.843 0.00 0.00 A ATOM 765 CA GLN 85 28.691 43.486 18.365 1.00 48.49 A ATOM 766 CB GLN 85 29.799 43.611 17.332 1.00 49.27 A ATOM 767 CG GLN 85 30.390 42.297 16.886 1.00 51.51 A ATOM 768 CD GLN 85 31.595 42.494 16.002 1.00 52.54 A ATOM 769 OE1 GLN 85 32.734 42.396 16.458 1.00 53.13 A ATOM 770 NE2 GLN 85 31.354 42.799 14.728 1.00 53.73 A ATOM 771 HE21 GLN 85 30.422 42.871 14.438 0.00 0.00 A ATOM 772 HE22 GLN 85 32.132 42.925 14.152 0.00 0.00 A ATOM 773 C GLN 85 28.266 44.868 18.817 1.00 49.21 A ATOM 774 O GLN 85 28.763 45.387 19.818 1.00 50.82 A ATOM 775 N ALA 86 27.356 45.465 18.057 1.00 48.82 A ATOM 776 H ALA 86 27.034 44.996 17.256 0.00 0.00 A ATOM 777 CA ALA 86 26.833 46.787 18.362 1.00 47.23 A ATOM 778 CB ALA 86 25.828 47.205 17.313 1.00 46.13 A ATOM 779 C ALA 86 26.182 46.778 19.734 1.00 47.81 A ATOM 780 O ALA 86 26.259 47.764 20.451 1.00 49.75 A ATOM 781 N LYS 87 25.540 45.664 20.091 1.00 48.61 A ATOM 782 H LYS 87 25.487 44.920 19.453 0.00 0.00 A ATOM 783 CA LYS 87 24.890 45.521 21.393 1.00 48.26 A ATOM 784 CB LYS 87 23.935 44.320 21.369 1.00 50.54 A ATOM 785 CG LYS 87 22.937 44.230 22.543 1.00 57.30 A ATOM 786 CD LYS 87 21.932 43.043 22.381 1.00 59.87 A ATOM 787 CE LYS 87 20.886 42.927 23.524 1.00 59.12 A ATOM 788 NZ LYS 87 21.151 41.849 24.546 1.00 56.97 A ATOM 789 HZ1 LYS 87 20.398 41.886 25.291 0.00 0.00 A ATOM 790 HZ2 LYS 87 22.062 41.928 25.034 0.00 0.00 A ATOM 791 HZ3 LYS 87 21.095 40.925 24.087 0.00 0.00 A ATOM 792 C LYS 87 25.978 45.365 22.475 1.00 47.28 A ATOM 793 O LYS 87 25.694 45.262 23.664 1.00 47.47 A ATOM 794 N GLY 88 27.231 45.348 22.042 1.00 46.52 A ATOM 795 H GLY 88 27.432 45.402 21.099 0.00 0.00 A ATOM 796 CA GLY 88 28.337 45.242 22.964 1.00 48.00 A ATOM 797 C GLY 88 28.948 43.871 23.164 1.00 50.62 A ATOM 798 O GLY 88 29.821 43.711 24.016 1.00 54.79 A ATOM 799 N TYR 89 28.572 42.883 22.365 1.00 48.91 A ATOM 800 H TYR 89 27.965 43.045 21.615 0.00 0.00 A ATOM 801 CA TYR 89 29.129 41.562 22.586 1.00 44.46 A ATOM 802 CB TYR 89 28.056 40.501 22.332 1.00 44.47 A ATOM 803 CG TYR 89 26.831 40.622 23.211 1.00 40.84 A ATOM 804 CD1 TYR 89 25.707 41.310 22.771 1.00 42.82 A ATOM 805 CE1 TYR 89 24.556 41.397 23.559 1.00 43.87 A ATOM 806 CD2 TYR 89 26.785 40.025 24.469 1.00 39.22 A ATOM 807 CE2 TYR 89 25.644 40.110 25.275 1.00 39.80 A ATOM 808 CZ TYR 89 24.526 40.797 24.811 1.00 44.51 A ATOM 809 OH TYR 89 23.367 40.883 25.574 1.00 46.03 A ATOM 810 HH TYR 89 23.534 40.479 26.435 0.00 0.00 A ATOM 811 C TYR 89 30.365 41.281 21.747 1.00 43.62 A ATOM 812 O TYR 89 30.599 41.959 20.747 1.00 42.23 A ATOM 813 N THR 90 31.172 40.320 22.211 1.00 43.30 A ATOM 814 H THR 90 30.941 39.890 23.063 0.00 0.00 A ATOM 815 CA THR 90 32.386 39.844 21.529 1.00 45.09 A ATOM 816 CB THR 90 33.695 40.250 22.235 1.00 44.73 A ATOM 817 OG1 THR 90 33.687 39.790 23.590 1.00 49.84 A ATOM 818 HG1 THR 90 32.998 40.286 24.051 0.00 0.00 A ATOM 819 CG2 THR 90 33.848 41.723 22.228 1.00 48.37 A ATOM 820 C THR 90 32.315 38.314 21.511 1.00 44.94 A ATOM 821 O THR 90 31.675 37.706 22.379 1.00 45.20 A ATOM 822 N LEU 91 33.013 37.687 20.570 1.00 43.42 A ATOM 823 H LEU 91 33.593 38.190 19.966 0.00 0.00 A ATOM 824 CA LEU 91 32.938 36.238 20.452 1.00 40.51 A ATOM 825 CB LEU 91 33.372 35.771 19.061 1.00 37.34 A ATOM 826 CG LEU 91 32.977 34.345 18.671 1.00 33.14 A ATOM 827 CD1 LEU 91 31.490 34.314 18.419 1.00 33.98 A ATOM 828 CD2 LEU 91 33.710 33.906 17.418 1.00 33.13 A ATOM 829 C LEU 91 33.698 35.463 21.496 1.00 40.16 A ATOM 830 O LEU 91 34.842 35.771 21.801 1.00 40.92 A ATOM 831 N GLY 92 33.020 34.473 22.062 1.00 41.01 A ATOM 832 H GLY 92 32.082 34.333 21.826 0.00 0.00 A ATOM 833 CA GLY 92 33.630 33.597 23.042 1.00 39.62 A ATOM 834 C GLY 92 34.162 32.457 22.207 1.00 38.21 A ATOM 835 O GLY 92 35.370 32.253 22.129 1.00 42.68 A ATOM 836 N ASN 93 33.250 31.738 21.558 1.00 33.40 A ATOM 837 H ASN 93 32.298 31.956 21.666 0.00 0.00 A ATOM 838 CA ASN 93 33.596 30.639 20.669 1.00 29.36 A ATOM 839 CB ASN 93 34.382 29.571 21.383 1.00 30.39 A ATOM 840 CG ASN 93 33.518 28.720 22.250 1.00 31.62 A ATOM 841 OD1 ASN 93 33.335 27.543 21.983 1.00 32.44 A ATOM 842 ND2 ASN 93 32.980 29.308 23.305 1.00 34.70 A ATOM 843 HD21 ASN 93 33.212 30.247 23.462 0.00 0.00 A ATOM 844 HD22 ASN 93 32.371 28.797 23.867 0.00 0.00 A ATOM 845 C ASN 93 32.306 30.038 20.201 1.00 28.88 A ATOM 846 O ASN 93 31.257 30.294 20.791 1.00 29.50 A ATOM 847 N VAL 94 32.376 29.257 19.133 1.00 27.85 A ATOM 848 H VAL 94 33.239 29.076 18.700 0.00 0.00 A ATOM 849 CA VAL 94 31.195 28.609 18.584 1.00 28.06 A ATOM 850 CB VAL 94 30.647 29.357 17.356 1.00 26.42 A ATOM 851 CG1 VAL 94 30.447 30.822 17.686 1.00 25.10 A ATOM 852 CG2 VAL 94 31.572 29.180 16.169 1.00 25.22 A ATOM 853 C VAL 94 31.480 27.156 18.199 1.00 30.43 A ATOM 854 O VAL 94 32.641 26.762 17.942 1.00 33.46 A ATOM 855 N ASP 95 30.416 26.358 18.202 1.00 29.67 A ATOM 856 H ASP 95 29.535 26.710 18.447 0.00 0.00 A ATOM 857 CA ASP 95 30.495 24.953 17.856 1.00 26.42 A ATOM 858 CB ASP 95 30.448 24.087 19.102 1.00 27.34 A ATOM 859 CG ASP 95 30.895 22.681 18.827 1.00 29.37 A ATOM 860 OD1 ASP 95 30.892 21.844 19.745 1.00 29.22 A ATOM 861 OD2 ASP 95 31.250 22.388 17.672 1.00 32.12 A ATOM 862 C ASP 95 29.289 24.660 17.013 1.00 25.22 A ATOM 863 O ASP 95 28.175 25.056 17.371 1.00 26.83 A ATOM 864 N VAL 96 29.516 23.976 15.899 1.00 22.97 A ATOM 865 H VAL 96 30.440 23.692 15.730 0.00 0.00 A ATOM 866 CA VAL 96 28.467 23.625 14.956 1.00 23.98 A ATOM 867 CB VAL 96 28.722 24.335 13.628 1.00 22.85 A ATOM 868 CG1 VAL 96 27.647 23.987 12.623 1.00 21.58 A ATOM 869 CG2 VAL 96 28.768 25.823 13.847 1.00 22.98 A ATOM 870 C VAL 96 28.426 22.114 14.695 1.00 27.17 A ATOM 871 O VAL 96 29.475 21.472 14.575 1.00 31.62 A ATOM 872 N THR 97 27.229 21.540 14.592 1.00 27.95 A ATOM 873 H THR 97 26.426 22.080 14.660 0.00 0.00 A ATOM 874 CA THR 97 27.089 20.109 14.320 1.00 27.90 A ATOM 875 CB THR 97 26.443 19.369 15.482 1.00 26.54 A ATOM 876 OG1 THR 97 27.139 19.680 16.694 1.00 31.74 A ATOM 877 HG1 THR 97 28.024 19.376 16.473 0.00 0.00 A ATOM 878 CG2 THR 97 26.504 17.878 15.243 1.00 24.13 A ATOM 879 C THR 97 26.174 19.911 13.132 1.00 29.49 A ATOM 880 O THR 97 24.982 20.183 13.233 1.00 33.63 A ATOM 881 N ILE 98 26.731 19.494 12.001 1.00 28.27 A ATOM 882 H ILE 98 27.695 19.334 11.966 0.00 0.00 A ATOM 883 CA ILE 98 25.942 19.241 10.798 1.00 28.60 A ATOM 884 CB ILE 98 26.806 19.330 9.540 1.00 28.09 A ATOM 885 CG2 ILE 98 25.957 19.060 8.309 1.00 25.26 A ATOM 886 CG1 ILE 98 27.473 20.701 9.467 1.00 27.97 A ATOM 887 CD1 ILE 98 28.574 20.782 8.446 1.00 29.00 A ATOM 888 C ILE 98 25.443 17.806 10.920 1.00 30.10 A ATOM 889 O ILE 98 26.200 16.918 11.318 1.00 33.90 A ATOM 890 N ILE 99 24.183 17.568 10.593 1.00 28.23 A ATOM 891 H ILE 99 23.605 18.283 10.253 0.00 0.00 A ATOM 892 CA ILE 99 23.625 16.229 10.695 1.00 26.18 A ATOM 893 CB ILE 99 22.456 16.203 11.695 1.00 24.53 A ATOM 894 CG2 ILE 99 21.883 14.822 11.816 1.00 21.72 A ATOM 895 CG1 ILE 99 22.951 16.657 13.063 1.00 24.46 A ATOM 896 CD1 ILE 99 21.869 17.102 13.983 1.00 23.99 A ATOM 897 C ILE 99 23.153 15.910 9.299 1.00 27.13 A ATOM 898 O ILE 99 22.194 16.494 8.813 1.00 28.31 A ATOM 899 N ALA 100 23.889 15.046 8.620 1.00 28.13 A ATOM 900 H ALA 100 24.678 14.632 9.039 0.00 0.00 A ATOM 901 CA ALA 100 23.551 14.676 7.263 1.00 29.51 A ATOM 902 CB ALA 100 24.098 15.704 6.321 1.00 27.33 A ATOM 903 C ALA 100 24.120 13.302 6.936 1.00 33.76 A ATOM 904 O ALA 100 25.183 12.931 7.434 1.00 37.48 A ATOM 905 N GLN 101 23.381 12.537 6.132 1.00 35.65 A ATOM 906 H GLN 101 22.530 12.905 5.815 0.00 0.00 A ATOM 907 CA GLN 101 23.785 11.193 5.702 1.00 35.60 A ATOM 908 CB GLN 101 22.569 10.450 5.167 1.00 36.96 A ATOM 909 CG GLN 101 22.736 8.963 5.096 1.00 40.26 A ATOM 910 CD GLN 101 22.835 8.342 6.463 1.00 42.36 A ATOM 911 OE1 GLN 101 23.612 7.408 6.675 1.00 46.71 A ATOM 912 NE2 GLN 101 22.047 8.858 7.413 1.00 42.34 A ATOM 913 HE21 GLN 101 21.426 9.574 7.154 0.00 0.00 A ATOM 914 HE22 GLN 101 22.123 8.513 8.317 0.00 0.00 A ATOM 915 C GLN 101 24.808 11.325 4.577 1.00 34.80 A ATOM 916 O GLN 101 25.684 10.483 4.387 1.00 35.38 A ATOM 917 N ALA 102 24.648 12.391 3.811 1.00 36.36 A ATOM 918 H ALA 102 23.912 13.022 3.964 0.00 0.00 A ATOM 919 CA ALA 102 25.524 12.713 2.704 1.00 35.91 A ATOM 920 CB ALA 102 25.300 11.746 1.590 1.00 36.12 A ATOM 921 C ALA 102 25.157 14.133 2.274 1.00 36.73 A ATOM 922 O ALA 102 24.037 14.592 2.524 1.00 36.49 A ATOM 923 N CPR 103 26.071 14.837 1.589 1.00 36.82 A ATOM 924 CD CPR 103 25.708 16.160 1.046 1.00 35.33 A ATOM 925 CA CPR 103 27.418 14.443 1.170 1.00 37.46 A ATOM 926 CB CPR 103 27.769 15.527 0.157 1.00 35.36 A ATOM 927 CG CPR 103 27.029 16.725 0.673 1.00 32.55 A ATOM 928 C CPR 103 28.383 14.413 2.354 1.00 41.85 A ATOM 929 O CPR 103 27.967 14.664 3.486 1.00 45.89 A ATOM 930 N LYS 104 29.646 14.047 2.112 1.00 43.89 A ATOM 931 H LYS 104 29.912 13.830 1.197 0.00 0.00 A ATOM 932 CA LYS 104 30.656 14.002 3.178 1.00 43.00 A ATOM 933 CB LYS 104 31.888 13.222 2.737 1.00 49.77 A ATOM 934 CG LYS 104 31.744 11.725 2.577 1.00 60.37 A ATOM 935 CD LYS 104 33.109 11.184 2.133 1.00 72.57 A ATOM 936 CE LYS 104 33.225 9.659 2.174 1.00 80.21 A ATOM 937 NZ LYS 104 34.671 9.252 2.030 1.00 85.47 A ATOM 938 HZ1 LYS 104 35.223 9.777 2.743 0.00 0.00 A ATOM 939 HZ2 LYS 104 34.981 9.517 1.084 0.00 0.00 A ATOM 940 HZ3 LYS 104 34.778 8.232 2.206 0.00 0.00 A ATOM 941 C LYS 104 31.087 15.431 3.499 1.00 40.41 A ATOM 942 O LYS 104 31.673 16.114 2.652 1.00 41.38 A ATOM 943 N MET 105 30.832 15.869 4.723 1.00 35.02 A ATOM 944 H MET 105 30.364 15.273 5.343 0.00 0.00 A ATOM 945 CA MET 105 31.171 17.217 5.113 1.00 31.17 A ATOM 946 CB MET 105 30.338 17.636 6.307 1.00 30.26 A ATOM 947 CG MET 105 28.861 17.566 6.071 1.00 32.39 A ATOM 948 SD MET 105 28.383 18.600 4.705 1.00 35.48 A ATOM 949 CE MET 105 26.728 18.017 4.441 1.00 31.76 A ATOM 950 C MET 105 32.604 17.314 5.504 1.00 30.28 A ATOM 951 O MET 105 33.277 18.284 5.212 1.00 31.68 A ATOM 952 N LEU 106 33.081 16.271 6.140 1.00 31.11 A ATOM 953 H LEU 106 32.508 15.492 6.265 0.00 0.00 A ATOM 954 CA LEU 106 34.432 16.251 6.661 1.00 34.46 A ATOM 955 CB LEU 106 34.845 14.819 6.973 1.00 42.07 A ATOM 956 CG LEU 106 36.011 14.739 7.956 1.00 47.55 A ATOM 957 CD1 LEU 106 35.590 15.344 9.301 1.00 48.30 A ATOM 958 CD2 LEU 106 36.462 13.285 8.114 1.00 52.58 A ATOM 959 C LEU 106 35.547 16.968 5.910 1.00 33.93 A ATOM 960 O LEU 106 36.249 17.796 6.474 1.00 34.78 A ATOM 961 N PRO 107 35.735 16.656 4.632 1.00 34.19 A ATOM 962 CD PRO 107 35.029 15.703 3.763 1.00 32.58 A ATOM 963 CA PRO 107 36.810 17.333 3.906 1.00 34.58 A ATOM 964 CB PRO 107 36.767 16.654 2.544 1.00 35.18 A ATOM 965 CG PRO 107 35.333 16.251 2.410 1.00 33.44 A ATOM 966 C PRO 107 36.622 18.827 3.765 1.00 35.69 A ATOM 967 O PRO 107 37.580 19.562 3.542 1.00 38.33 A ATOM 968 N HIS 108 35.382 19.274 3.874 1.00 34.83 A ATOM 969 H HIS 108 34.678 18.640 4.093 0.00 0.00 A ATOM 970 CA HIS 108 35.078 20.683 3.717 1.00 35.74 A ATOM 971 CB HIS 108 33.703 20.840 3.078 1.00 35.84 A ATOM 972 CG HIS 108 33.495 19.972 1.879 1.00 34.67 A ATOM 973 CD2 HIS 108 32.820 18.808 1.730 1.00 36.37 A ATOM 974 ND1 HIS 108 34.031 20.263 0.645 1.00 34.89 A ATOM 975 HD1 HIS 108 34.509 21.086 0.416 0.00 0.00 A ATOM 976 CE1 HIS 108 33.698 19.313 −0.212 1.00 35.92 A ATOM 977 NE2 HIS 108 32.963 18.418 0.422 1.00 35.47 A ATOM 978 HE2 HIS 108 32.565 17.603 0.038 0.00 0.00 A ATOM 979 C HIS 108 35.129 21.514 4.994 1.00 37.27 A ATOM 980 O HIS 108 35.184 22.746 4.924 1.00 39.42 A ATOM 981 N ILE 109 35.131 20.868 6.157 1.00 35.87 A ATOM 982 H ILE 109 35.139 19.887 6.182 0.00 0.00 A ATOM 983 CA ILE 109 35.141 21.624 7.403 1.00 33.92 A ATOM 984 CB ILE 109 35.130 20.721 8.668 1.00 33.08 A ATOM 985 CG2 ILE 109 35.661 21.476 9.857 1.00 33.55 A ATOM 986 CG1 ILE 109 33.702 20.309 9.036 1.00 31.13 A ATOM 987 CD1 ILE 109 33.261 19.050 8.416 1.00 29.72 A ATOM 988 C ILE 109 36.208 22.707 7.538 1.00 35.33 A ATOM 989 O ILE 109 35.889 23.818 7.961 1.00 39.72 A ATOM 990 N PRO 110 37.469 22.437 7.144 1.00 35.30 A ATOM 991 CD PRO 110 38.047 21.217 6.556 1.00 36.37 A ATOM 992 CA PRO 110 38.501 23.480 7.281 1.00 34.53 A ATOM 993 CB PRO 110 39.725 22.836 6.648 1.00 34.70 A ATOM 994 CG PRO 110 39.508 21.374 6.883 1.00 34.53 A ATOM 995 C PRO 110 38.141 24.785 6.579 1.00 34.91 A ATOM 996 O PRO 110 38.218 25.870 7.172 1.00 35.36 A ATOM 997 N GLN 111 37.728 24.671 5.322 1.00 35.00 A ATOM 998 H GLN 111 37.671 23.781 4.914 0.00 0.00 A ATOM 999 CA GLN 111 37.342 25.838 4.543 1.00 33.40 A ATOM 1000 CB GLN 111 36.985 25.419 3.122 1.00 30.60 A ATOM 1001 CG GLN 111 36.719 26.574 2.209 1.00 27.01 A ATOM 1002 CD GLN 111 37.838 27.565 2.221 1.00 24.51 A ATOM 1003 OE1 GLN 111 37.620 28.750 2.380 1.00 30.89 A ATOM 1004 NE2 GLN 111 39.051 27.085 2.088 1.00 25.10 A ATOM 1005 HE21 GLN 111 39.139 26.119 2.020 0.00 0.00 A ATOM 1006 HE22 GLN 111 39.770 27.754 2.068 0.00 0.00 A ATOM 1007 C GLN 111 36.156 26.532 5.218 1.00 35.25 A ATOM 1008 O GLN 111 36.077 27.761 5.230 1.00 38.78 A ATOM 1009 N MET 112 35.237 25.743 5.776 1.00 33.55 A ATOM 1010 H MET 112 35.323 24.770 5.705 0.00 0.00 A ATOM 1011 CA MET 112 34.090 26.297 6.475 1.00 30.11 A ATOM 1012 CB MET 112 33.205 25.195 7.024 1.00 29.21 A ATOM 1013 CG MET 112 32.389 24.461 6.012 1.00 31.09 A ATOM 1014 SD MET 112 31.371 23.267 6.864 1.00 32.08 A ATOM 1015 CE MET 112 30.700 22.432 5.550 1.00 34.82 A ATOM 1016 C MET 112 34.612 27.105 7.647 1.00 31.63 A ATOM 1017 O MET 112 34.166 28.230 7.872 1.00 34.86 A ATOM 1018 N ARG 113 35.570 26.545 8.387 1.00 28.98 A ATOM 1019 H ARG 113 35.907 25.667 8.135 0.00 0.00 A ATOM 1020 CA ARG 113 36.125 27.241 9.539 1.00 29.61 A ATOM 1021 CB ARG 113 37.091 26.362 10.293 1.00 24.87 A ATOM 1022 CG ARG 113 36.433 25.157 10.821 1.00 26.17 A ATOM 1023 CD ARG 113 37.400 24.320 11.569 1.00 25.46 A ATOM 1024 NE ARG 113 37.801 24.989 12.781 1.00 25.23 A ATOM 1025 HE ARG 113 37.143 25.600 13.186 0.00 0.00 A ATOM 1026 CZ ARG 113 38.984 24.819 13.348 1.00 29.97 A ATOM 1027 NH1 ARG 113 39.287 25.469 14.467 1.00 29.51 A ATOM 1028 HH11 ARG 113 38.598 26.100 14.864 0.00 0.00 A ATOM 1029 HH12 ARG 113 40.146 25.380 14.976 0.00 0.00 A ATOM 1030 NH2 ARG 113 39.874 24.018 12.769 1.00 30.83 A ATOM 1031 HH21 ARG 113 39.638 23.537 11.925 0.00 0.00 A ATOM 1032 HH22 ARG 113 40.765 23.851 13.191 0.00 0.00 A ATOM 1033 C ARG 113 36.823 28.512 9.128 1.00 33.63 A ATOM 1034 O ARG 113 36.880 29.468 9.894 1.00 37.76 A ATOM 1035 N VAL 114 37.378 28.517 7.925 1.00 34.51 A ATOM 1036 H VAL 114 37.337 27.705 7.380 0.00 0.00 A ATOM 1037 CA VAL 114 38.058 29.691 7.407 1.00 33.83 A ATOM 1038 CB VAL 114 38.790 29.326 6.136 1.00 31.94 A ATOM 1039 CG1 VAL 114 39.296 30.540 5.471 1.00 32.81 A ATOM 1040 CG2 VAL 114 39.910 28.381 6.455 1.00 29.61 A ATOM 1041 C VAL 114 37.029 30.808 7.135 1.00 35.86 A ATOM 1042 O VAL 114 37.181 31.934 7.611 1.00 38.69 A ATOM 1043 N PHE 115 35.960 30.475 6.415 1.00 33.76 A ATOM 1044 H PHE 115 35.893 29.556 6.074 0.00 0.00 A ATOM 1045 CA PHE 115 34.898 31.422 6.104 1.00 29.82 A ATOM 1046 CB PHE 115 33.833 30.727 5.289 1.00 25.92 A ATOM 1047 CG PHE 115 34.242 30.443 3.889 1.00 27.52 A ATOM 1048 CD1 PHE 115 33.669 29.399 3.186 1.00 30.53 A ATOM 1049 CD2 PHE 115 35.122 31.273 3.231 1.00 28.89 A ATOM 1050 CE1 PHE 115 33.961 29.201 1.847 1.00 29.36 A ATOM 1051 CE2 PHE 115 35.419 31.077 1.886 1.00 30.52 A ATOM 1052 CZ PHE 115 34.835 30.043 1.196 1.00 29.00 A ATOM 1053 C PHE 115 34.245 31.998 7.348 1.00 30.97 A ATOM 1054 O PHE 115 34.099 33.206 7.468 1.00 33.01 A ATOM 1055 N ILE 116 33.827 31.127 8.261 1.00 30.32 A ATOM 1056 H ILE 116 33.949 30.168 8.086 0.00 0.00 A ATOM 1057 CA ILE 116 33.177 31.551 9.497 1.00 29.71 A ATOM 1058 CB ILE 116 32.698 30.342 10.340 1.00 27.98 A ATOM 1059 CG2 ILE 116 32.160 30.820 11.686 1.00 25.27 A ATOM 1060 CG1 ILE 116 31.636 29.549 9.569 1.00 28.72 A ATOM 1061 CD1 ILE 116 31.217 28.223 10.202 1.00 25.58 A ATOM 1062 C ILE 116 34.083 32.415 10.363 1.00 31.66 A ATOM 1063 O ILE 116 33.651 33.435 10.885 1.00 33.57 A ATOM 1064 N ALA 117 35.332 31.998 10.542 1.00 33.58 A ATOM 1065 H ALA 117 35.646 31.169 10.121 0.00 0.00 A ATOM 1066 CA ALA 117 36.274 32.752 11.367 1.00 33.56 A ATOM 1067 CB ALA 117 37.591 32.036 11.445 1.00 33.16 A ATOM 1068 C ALA 117 36.459 34.131 10.768 1.00 34.96 A ATOM 1069 O ALA 117 36.542 35.114 11.485 1.00 34.09 A ATOM 1070 N GLU 118 36.521 34.200 9.445 1.00 38.60 A ATOM 1071 H GLU 118 36.502 33.388 8.895 0.00 0.00 A ATOM 1072 CA GLU 118 36.663 35.482 8.776 1.00 41.62 A ATOM 1073 CB GLU 118 36.803 35.319 7.256 1.00 47.56 A ATOM 1074 CG GLU 118 38.174 34.811 6.773 1.00 56.80 A ATOM 1075 CD GLU 118 38.308 34.765 5.241 1.00 61.74 A ATOM 1076 OE1 GLU 118 39.392 34.331 4.767 1.00 61.62 A ATOM 1077 OE2 GLU 118 37.341 35.158 4.521 1.00 63.72 A ATOM 1078 C GLU 118 35.419 36.294 9.084 1.00 41.15 A ATOM 1079 O GLU 118 35.513 37.359 9.670 1.00 43.82 A ATOM 1080 N ASP 119 34.255 35.755 8.740 1.00 39.27 A ATOM 1081 H ASP 119 34.234 34.883 8.303 0.00 0.00 A ATOM 1082 CA ASP 119 32.984 36.425 8.967 1.00 36.68 A ATOM 1083 CB ASP 119 31.843 35.489 8.623 1.00 35.65 A ATOM 1084 CG ASP 119 31.684 35.289 7.160 1.00 35.37 A ATOM 1085 OD1 ASP 119 30.883 34.412 6.802 1.00 35.02 A ATOM 1086 OD2 ASP 119 32.330 36.007 6.363 1.00 34.03 A ATOM 1087 C ASP 119 32.765 36.953 10.379 1.00 37.89 A ATOM 1088 O ASP 119 32.116 37.977 10.562 1.00 39.62 A ATOM 1089 N LEU 120 33.256 36.233 11.382 1.00 39.17 A ATOM 1090 H LEU 120 33.716 35.396 11.169 0.00 0.00 A ATOM 1091 CA LEU 120 33.086 36.660 12.770 1.00 40.30 A ATOM 1092 CB LEU 120 32.832 35.452 13.680 1.00 38.20 A ATOM 1093 CG LEU 120 31.609 34.574 13.405 1.00 36.15 A ATOM 1094 CD1 LEU 120 31.608 33.441 14.402 1.00 35.67 A ATOM 1095 CD2 LEU 120 30.327 35.372 13.500 1.00 32.68 A ATOM 1096 C LEU 120 34.302 37.441 13.263 1.00 41.35 A ATOM 1097 O LEU 120 34.300 37.982 14.380 1.00 44.52 A ATOM 1098 N GLY 121 35.339 37.477 12.428 1.00 41.49 A ATOM 1099 H GLY 121 35.288 37.011 11.571 0.00 0.00 A ATOM 1100 CA GLY 121 36.570 38.177 12.751 1.00 40.36 A ATOM 1101 C GLY 121 37.202 37.615 13.998 1.00 40.60 A ATOM 1102 O GLY 121 37.603 38.359 14.884 1.00 45.36 A ATOM 1103 N CYS 122 37.276 36.296 14.078 1.00 40.11 A ATOM 1104 H CYS 122 36.996 35.742 13.318 0.00 0.00 A ATOM 1105 CA CYS 122 37.843 35.638 15.239 1.00 40.44 A ATOM 1106 CB CYS 122 36.773 34.834 15.969 1.00 38.95 A ATOM 1107 SG CYS 122 36.224 33.385 15.070 1.00 38.21 A ATOM 1108 C CYS 122 38.899 34.693 14.753 1.00 41.47 A ATOM 1109 O CYS 122 39.078 34.509 13.556 1.00 43.15 A ATOM 1110 N HIS 123 39.619 34.084 15.670 1.00 43.34 A ATOM 1111 H HIS 123 39.435 34.204 16.629 0.00 0.00 A ATOM 1112 CA HIS 123 40.615 33.168 15.216 1.00 46.15 A ATOM 1113 CB HIS 123 41.707 32.984 16.258 1.00 55.20 A ATOM 1114 CG HIS 123 42.845 32.151 15.766 1.00 65.25 A ATOM 1115 CD2 HIS 123 43.505 32.165 14.581 1.00 68.81 A ATOM 1116 ND1 HIS 123 43.385 31.111 16.495 1.00 69.72 A ATOM 1117 HD1 HIS 123 43.151 30.843 17.421 0.00 0.00 A ATOM 1118 CE1 HIS 123 44.325 30.518 15.780 1.00 73.65 A ATOM 1119 NE2 HIS 123 44.418 31.138 14.615 1.00 74.10 A ATOM 1120 HE2 HIS 123 45.059 30.922 13.895 0.00 0.00 A ATOM 1121 C HIS 123 39.905 31.859 14.946 1.00 45.53 A ATOM 1122 O HIS 123 38.883 31.559 15.554 1.00 45.19 A ATOM 1123 N MET 124 40.433 31.087 14.011 1.00 44.71 A ATOM 1124 H MET 124 41.168 31.408 13.457 0.00 0.00 A ATOM 1125 CA MET 124 39.842 29.803 13.699 1.00 43.94 A ATOM 1126 CB MET 124 40.689 29.043 12.691 1.00 44.83 A ATOM 1127 CG MET 124 40.226 29.177 11.272 1.00 48.83 A ATOM 1128 SD MET 124 41.194 28.108 10.232 1.00 55.06 A ATOM 1129 CE MET 124 40.418 26.538 10.543 1.00 54.48 A ATOM 1130 C MET 124 39.701 28.952 14.941 1.00 43.43 A ATOM 1131 O MET 124 38.770 28.163 15.039 1.00 43.92 A ATOM 1132 N ASP 125 40.617 29.104 15.893 1.00 42.07 A ATOM 1133 H ASP 125 41.327 29.752 15.802 0.00 0.00 A ATOM 1134 CA ASP 125 40.540 28.296 17.092 1.00 42.75 A ATOM 1135 CB ASP 125 41.783 28.445 17.966 1.00 51.71 A ATOM 1136 CG ASP 125 41.918 27.290 18.965 1.00 63.91 A ATOM 1137 OD1 ASP 125 42.404 26.211 18.550 1.00 72.36 A ATOM 1138 OD2 ASP 125 41.492 27.413 20.146 1.00 68.02 A ATOM 1139 C ASP 125 39.275 28.566 17.898 1.00 40.22 A ATOM 1140 O ASP 125 38.916 27.808 18.800 1.00 39.87 A ATOM 1141 N ASP 126 38.570 29.630 17.566 1.00 36.36 A ATOM 1142 H ASP 126 38.835 30.255 16.875 0.00 0.00 A ATOM 1143 CA ASP 126 37.357 29.913 18.290 1.00 34.77 A ATOM 1144 CB ASP 126 37.197 31.407 18.514 1.00 39.84 A ATOM 1145 CG ASP 126 38.231 31.961 19.454 1.00 41.87 A ATOM 1146 OD1 ASP 126 38.670 33.108 19.218 1.00 46.83 A ATOM 1147 OD2 ASP 126 38.624 31.242 20.406 1.00 45.78 A ATOM 1148 C ASP 126 36.173 29.383 17.535 1.00 32.72 A ATOM 1149 O ASP 126 35.037 29.567 17.962 1.00 33.59 A ATOM 1150 N VAL 127 36.437 28.719 16.415 1.00 30.83 A ATOM 1151 H VAL 127 37.358 28.608 16.139 0.00 0.00 A ATOM 1152 CA VAL 127 35.382 28.155 15.583 1.00 29.48 A ATOM 1153 CB VAL 127 35.352 28.826 14.220 1.00 27.48 A ATOM 1154 CG1 VAL 127 34.149 28.372 13.452 1.00 29.76 A ATOM 1155 CG2 VAL 127 35.310 30.319 14.385 1.00 32.92 A ATOM 1156 C VAL 127 35.547 26.654 15.360 1.00 30.10 A ATOM 1157 O VAL 127 36.587 26.198 14.882 1.00 30.13 A ATOM 1158 N ASN 128 34.524 25.885 15.713 1.00 30.26 A ATOM 1159 H ASN 128 33.722 26.267 16.136 0.00 0.00 A ATOM 1160 CA ASN 128 34.566 24.444 15.511 1.00 30.42 A ATOM 1161 CB ASN 128 34.684 23.721 16.846 1.00 34.46 A ATOM 1162 CG ASN 128 34.899 22.228 16.681 1.00 36.26 A ATOM 1163 OD1 ASN 128 35.990 21.773 16.332 1.00 37.23 A ATOM 1164 ND2 ASN 128 33.864 21.457 16.951 1.00 40.11 A ATOM 1165 HD21 ASN 128 33.050 21.909 17.254 0.00 0.00 A ATOM 1166 HD22 ASN 128 33.967 20.488 16.845 0.00 0.00 A ATOM 1167 C ASN 128 33.314 23.986 14.758 1.00 29.41 A ATOM 1168 O ASN 128 32.218 24.491 14.994 1.00 33.57 A ATOM 1169 N VAL 129 33.490 23.081 13.806 1.00 25.98 A ATOM 1170 H VAL 129 34.374 22.691 13.636 0.00 0.00 A ATOM 1171 CA VAL 129 32.384 22.562 13.014 1.00 22.72 A ATOM 1172 CB VAL 129 32.470 23.039 11.574 1.00 18.54 A ATOM 1173 CG1 VAL 129 31.390 22.408 10.758 1.00 16.76 A ATOM 1174 CG2 VAL 129 32.375 24.526 11.513 1.00 18.49 A ATOM 1175 C VAL 129 32.589 21.063 12.990 1.00 25.37 A ATOM 1176 O VAL 129 33.728 20.601 12.883 1.00 28.16 A ATOM 1177 N LYS 130 31.526 20.294 13.153 1.00 24.23 A ATOM 1178 H LYS 130 30.631 20.675 13.253 0.00 0.00 A ATOM 1179 CA LYS 130 31.685 18.854 13.105 1.00 27.49 A ATOM 1180 CB LYS 130 31.827 18.244 14.493 1.00 30.39 A ATOM 1181 CG LYS 130 30.645 18.386 15.400 1.00 34.45 A ATOM 1182 CD LYS 130 30.994 17.827 16.767 1.00 34.01 A ATOM 1183 CE LYS 130 31.450 18.918 17.693 1.00 34.22 A ATOM 1184 NZ LYS 130 30.340 19.883 17.905 1.00 30.81 A ATOM 1185 HZ1 LYS 130 30.709 20.550 18.610 0.00 0.00 A ATOM 1186 HZ2 LYS 130 29.512 19.440 18.320 0.00 0.00 A ATOM 1187 HZ3 LYS 130 30.149 20.490 17.088 0.00 0.00 A ATOM 1188 C LYS 130 30.514 18.290 12.364 1.00 28.74 A ATOM 1189 O LYS 130 29.607 19.049 11.997 1.00 31.31 A ATOM 1190 N ALA 131 30.537 16.987 12.097 1.00 27.87 A ATOM 1191 H ALA 131 31.279 16.408 12.419 0.00 0.00 A ATOM 1192 CA ALA 131 29.451 16.368 11.350 1.00 29.02 A ATOM 1193 CB ALA 131 29.796 16.298 9.890 1.00 24.98 A ATOM 1194 C ALA 131 29.084 14.999 11.864 1.00 31.32 A ATOM 1195 O ALA 131 29.923 14.290 12.435 1.00 34.62 A ATOM 1196 N THR 132 27.823 14.634 11.644 1.00 33.28 A ATOM 1197 H THR 132 27.206 15.237 11.177 0.00 0.00 A ATOM 1198 CA THR 132 27.293 13.354 12.074 1.00 36.07 A ATOM 1199 CB THR 132 26.783 13.438 13.521 1.00 37.37 A ATOM 1200 OG1 THR 132 26.402 12.131 13.961 1.00 42.55 A ATOM 1201 HG1 THR 132 25.519 11.835 13.717 0.00 0.00 A ATOM 1202 CG2 THR 132 25.573 14.370 13.626 1.00 37.24 A ATOM 1203 C THR 132 26.154 12.862 11.182 1.00 39.30 A ATOM 1204 O THR 132 25.457 13.654 10.540 1.00 40.63 A ATOM 1205 N THR 133 25.931 11.550 11.216 1.00 43.16 A ATOM 1206 H THR 133 26.487 10.995 11.807 0.00 0.00 A ATOM 1207 CA THR 133 24.884 10.866 10.448 1.00 44.61 A ATOM 1208 CB THR 133 25.461 9.607 9.806 1.00 45.68 A ATOM 1209 OG1 THR 133 26.458 9.968 8.856 1.00 54.55 A ATOM 1210 HG1 THR 133 26.114 10.493 8.124 0.00 0.00 A ATOM 1211 CG2 THR 133 24.420 8.831 9.119 1.00 49.24 A ATOM 1212 C THR 133 23.817 10.368 11.408 1.00 44.26 A ATOM 1213 O THR 133 24.092 10.174 12.591 1.00 46.81 A ATOM 1214 N THR 134 22.603 10.167 10.919 1.00 42.50 A ATOM 1215 H THR 134 22.346 10.415 10.010 0.00 0.00 A ATOM 1216 CA THR 134 21.563 9.619 11.774 1.00 42.96 A ATOM 1217 CB THR 134 20.257 10.360 11.568 1.00 41.63 A ATOM 1218 OG1 THR 134 20.101 10.678 10.178 1.00 42.80 A ATOM 1219 HG1 THR 134 19.147 10.832 10.070 0.00 0.00 A ATOM 1220 CG2 THR 134 20.282 11.623 12.357 1.00 40.56 A ATOM 1221 C THR 134 21.416 8.113 11.467 1.00 44.93 A ATOM 1222 O THR 134 20.389 7.492 11.758 1.00 46.76 A ATOM 1223 N GLU 135 22.494 7.535 10.934 1.00 44.61 A ATOM 1224 H GLU 135 23.331 8.015 10.930 0.00 0.00 A ATOM 1225 CA GLU 135 22.596 6.128 10.542 1.00 45.80 A ATOM 1226 CB GLU 135 22.879 5.238 11.757 1.00 48.20 A ATOM 1227 CG GLU 135 24.045 5.682 12.655 1.00 55.67 A ATOM 1228 CD GLU 135 25.427 5.492 12.043 1.00 60.08 A ATOM 1229 OE1 GLU 135 25.708 6.096 10.982 1.00 67.29 A ATOM 1230 OE2 GLU 135 26.245 4.756 12.639 1.00 63.15 A ATOM 1231 C GLU 135 21.384 5.621 9.760 1.00 46.06 A ATOM 1232 O GLU 135 20.798 4.586 10.088 1.00 47.45 A ATOM 1233 N LYS 136 21.046 6.339 8.693 1.00 44.79 A ATOM 1234 H LYS 136 21.610 7.085 8.444 0.00 0.00 A ATOM 1235 CA LYS 136 19.907 6.009 7.843 1.00 44.04 A ATOM 1236 CB LYS 136 19.966 4.561 7.374 1.00 47.65 A ATOM 1237 CG LYS 136 21.094 4.237 6.396 1.00 53.89 A ATOM 1238 CD LYS 136 20.770 4.670 4.977 1.00 59.40 A ATOM 1239 CE LYS 136 21.820 4.126 3.999 1.00 67.26 A ATOM 1240 NZ LYS 136 21.523 4.435 2.551 1.00 70.49 A ATOM 1241 HZ1 LYS 136 22.266 4.037 1.943 0.00 0.00 A ATOM 1242 HZ2 LYS 136 21.500 5.471 2.451 0.00 0.00 A ATOM 1243 HZ3 LYS 136 20.593 4.048 2.297 0.00 0.00 A ATOM 1244 C LYS 136 18.555 6.299 8.493 1.00 43.12 A ATOM 1245 O LYS 136 17.538 6.317 7.808 1.00 45.73 A ATOM 1246 N LEU 137 18.538 6.545 9.799 1.00 39.95 A ATOM 1247 H LEU 137 19.346 6.519 10.343 0.00 0.00 A ATOM 1248 CA LEU 137 17.294 6.870 10.488 1.00 36.53 A ATOM 1249 CB LEU 137 17.444 6.691 12.004 1.00 34.12 A ATOM 1250 CG LEU 137 17.855 5.322 12.499 1.00 30.87 A ATOM 1251 CD1 LEU 137 17.749 5.271 13.979 1.00 31.56 A ATOM 1252 CD2 LEU 137 16.937 4.318 11.915 1.00 31.30 A ATOM 1253 C LEU 137 16.873 8.317 10.222 1.00 34.78 A ATOM 1254 O LEU 137 17.716 9.229 10.144 1.00 33.11 A ATOM 1255 N GLY 138 15.568 8.517 10.074 1.00 31.84 A ATOM 1256 H GLY 138 14.999 7.723 10.080 0.00 0.00 A ATOM 1257 CA GLY 138 15.037 9.858 9.884 1.00 31.47 A ATOM 1258 C GLY 138 15.017 10.507 8.518 1.00 31.07 A ATOM 1259 O GLY 138 15.489 9.938 7.546 1.00 34.43 A ATOM 1260 N PHE 139 14.463 11.712 8.441 1.00 29.27 A ATOM 1261 H PHE 139 14.141 12.161 9.248 0.00 0.00 A ATOM 1262 CA PHE 139 14.391 12.394 7.174 1.00 29.25 A ATOM 1263 CB PHE 139 13.594 13.690 7.255 1.00 32.54 A ATOM 1264 CG PHE 139 14.283 14.815 7.980 1.00 35.05 A ATOM 1265 CD1 PHE 139 15.221 15.607 7.332 1.00 34.64 A ATOM 1266 CD2 PHE 139 13.900 15.160 9.278 1.00 34.02 A ATOM 1267 CE1 PHE 139 15.759 16.730 7.958 1.00 36.71 A ATOM 1268 CE2 PHE 139 14.435 16.284 9.919 1.00 34.42 A ATOM 1269 CZ PHE 139 15.363 17.073 9.257 1.00 36.02 A ATOM 1270 C PHE 139 15.782 12.638 6.703 1.00 30.10 A ATOM 1271 O PHE 139 16.039 12.644 5.517 1.00 32.97 A ATOM 1272 N THR 140 16.690 12.842 7.640 1.00 30.55 A ATOM 1273 H THR 140 16.473 12.864 8.590 0.00 0.00 A ATOM 1274 CA THR 140 18.076 13.050 7.272 1.00 33.04 A ATOM 1275 CB THR 140 18.933 13.553 8.445 1.00 29.98 A ATOM 1276 OG1 THR 140 18.696 12.727 9.594 1.00 34.35 A ATOM 1277 HG1 THR 140 19.306 13.027 10.280 0.00 0.00 A ATOM 1278 CG2 THR 140 18.629 14.995 8.753 1.00 22.60 A ATOM 1279 C THR 140 18.599 11.686 6.856 1.00 34.77 A ATOM 1280 O THR 140 19.274 11.569 5.832 1.00 39.03 A ATOM 1281 N GLY 141 18.283 10.663 7.649 1.00 33.47 A ATOM 1282 H GLY 141 17.761 10.805 8.462 0.00 0.00 A ATOM 1283 CA GLY 141 18.735 9.319 7.345 1.00 32.17 A ATOM 1284 C GLY 141 18.267 8.866 5.983 1.00 33.73 A ATOM 1285 O GLY 141 18.980 8.183 5.254 1.00 36.15 A ATOM 1286 N ARG 142 17.082 9.311 5.604 1.00 34.72 A ATOM 1287 H ARG 142 16.606 9.934 6.163 0.00 0.00 A ATOM 1288 CA ARG 142 16.522 8.948 4.324 1.00 35.05 A ATOM 1289 CB ARG 142 15.016 8.995 4.390 1.00 33.09 A ATOM 1290 CG ARG 142 14.440 7.902 5.210 1.00 37.43 A ATOM 1291 CD ARG 142 12.948 7.895 5.008 1.00 42.67 A ATOM 1292 NE ARG 142 12.404 9.168 5.433 1.00 43.43 A ATOM 1293 HE ARG 142 12.291 9.825 4.718 0.00 0.00 A ATOM 1294 CZ ARG 142 12.091 9.439 6.687 1.00 44.72 A ATOM 1295 NH1 ARG 142 11.626 10.639 7.006 1.00 45.73 A ATOM 1296 HH11 ARG 142 11.578 11.299 6.217 0.00 0.00 A ATOM 1297 HH12 ARG 142 11.382 10.960 7.905 0.00 0.00 A ATOM 1298 NH2 ARG 142 12.224 8.492 7.609 1.00 45.65 A ATOM 1299 HH21 ARG 142 12.565 7.593 7.312 0.00 0.00 A ATOM 1300 HH22 ARG 142 12.006 8.608 8.569 0.00 0.00 A ATOM 1301 C ARG 142 16.995 9.884 3.235 1.00 36.23 A ATOM 1302 O ARG 142 16.518 9.826 2.109 1.00 40.53 A ATOM 1303 N GLY 143 17.909 10.774 3.571 1.00 34.81 A ATOM 1304 H GLY 143 18.252 10.797 4.479 0.00 0.00 A ATOM 1305 CA GLY 143 18.408 11.699 2.581 1.00 35.64 A ATOM 1306 C GLY 143 17.370 12.681 2.074 1.00 36.73 A ATOM 1307 O GLY 143 17.464 13.134 0.925 1.00 40.69 A ATOM 1308 N GLU 144 16.398 13.025 2.914 1.00 35.49 A ATOM 1309 H GLU 144 16.358 12.581 3.771 0.00 0.00 A ATOM 1310 CA GLU 144 15.362 13.975 2.542 1.00 33.73 A ATOM 1311 CB GLU 144 14.083 13.671 3.289 1.00 31.22 A ATOM 1312 CG GLU 144 13.645 12.261 3.107 1.00 35.07 A ATOM 1313 CD GLU 144 12.391 11.933 3.864 1.00 39.55 A ATOM 1314 OE1 GLU 144 11.683 10.998 3.433 1.00 41.84 A ATOM 1315 OE2 GLU 144 12.110 12.577 4.904 1.00 42.38 A ATOM 1316 C GLU 144 15.773 15.417 2.803 1.00 34.19 A ATOM 1317 O GLU 144 15.193 16.333 2.235 1.00 38.36 A ATOM 1318 N GLY 145 16.779 15.627 3.641 1.00 32.32 A ATOM 1319 H GLY 145 17.248 14.881 4.071 0.00 0.00 A ATOM 1320 CA GLY 145 17.206 16.980 3.945 1.00 30.14 A ATOM 1321 C GLY 145 18.418 16.972 4.847 1.00 31.35 A ATOM 1322 O GLY 145 18.949 15.899 5.159 1.00 33.79 A ATOM 1323 N ILE 146 18.874 18.156 5.242 1.00 30.57 A ATOM 1324 H ILE 146 18.407 18.973 4.959 0.00 0.00 A ATOM 1325 CA ILE 146 20.041 18.284 6.110 1.00 31.73 A ATOM 1326 CB ILE 146 21.255 18.934 5.379 1.00 33.69 A ATOM 1327 CG2 ILE 146 22.311 19.384 6.377 1.00 34.94 A ATOM 1328 CG1 ILE 146 21.912 17.941 4.423 1.00 34.49 A ATOM 1329 CD1 ILE 146 23.121 18.503 3.704 1.00 34.89 A ATOM 1330 C ILE 146 19.656 19.180 7.258 1.00 31.78 A ATOM 1331 O ILE 146 19.002 20.205 7.056 1.00 36.22 A ATOM 1332 N ALA 147 20.057 18.803 8.463 1.00 29.08 A ATOM 1333 H ALA 147 20.614 18.001 8.569 0.00 0.00 A ATOM 1334 CA ALA 147 19.753 19.601 9.637 1.00 27.19 A ATOM 1335 CB ALA 147 18.973 18.782 10.624 1.00 25.22 A ATOM 1336 C ALA 147 21.080 20.017 10.233 1.00 27.00 A ATOM 1337 O ALA 147 22.115 19.458 9.875 1.00 29.62 A ATOM 1338 N CYS 148 21.069 20.997 11.126 1.00 27.21 A ATOM 1339 H CYS 148 20.230 21.447 11.363 0.00 0.00 A ATOM 1340 CA CYS 148 22.299 21.442 11.765 1.00 28.02 A ATOM 1341 CB CYS 148 23.018 22.446 10.877 1.00 30.78 A ATOM 1342 SG CYS 148 24.648 22.936 11.456 1.00 40.03 A ATOM 1343 C CYS 148 21.992 22.076 13.111 1.00 28.21 A ATOM 1344 O CYS 148 20.912 22.630 13.307 1.00 30.03 A ATOM 1345 N GLU 149 22.920 21.958 14.052 1.00 27.43 A ATOM 1346 H GLU 149 23.755 21.489 13.862 0.00 0.00 A ATOM 1347 CA GLU 149 22.749 22.546 15.378 1.00 27.03 A ATOM 1348 CB GLU 149 22.647 21.471 16.439 1.00 25.66 A ATOM 1349 CG GLU 149 21.384 20.714 16.386 1.00 31.88 A ATOM 1350 CD GLU 149 20.895 20.385 17.755 1.00 34.90 A ATOM 1351 OE1 GLU 149 20.892 21.295 18.603 1.00 38.22 A ATOM 1352 OE2 GLU 149 20.551 19.219 17.988 1.00 38.19 A ATOM 1353 C GLU 149 23.971 23.381 15.673 1.00 26.40 A ATOM 1354 O GLU 149 25.038 23.122 15.119 1.00 29.71 A ATOM 1355 N ALA 150 23.848 24.336 16.581 1.00 22.85 A ATOM 1356 H ALA 150 22.988 24.481 17.031 0.00 0.00 A ATOM 1357 CA ALA 150 24.983 25.171 16.911 1.00 23.70 A ATOM 1358 CB ALA 150 25.135 26.271 15.879 1.00 23.80 A ATOM 1359 C ALA 150 24.848 25.785 18.280 1.00 26.05 A ATOM 1360 O ALA 150 23.732 25.989 18.778 1.00 27.61 A ATOM 1361 N VAL 151 25.986 26.016 18.922 1.00 26.79 A ATOM 1362 H VAL 151 26.850 25.784 18.520 0.00 0.00 A ATOM 1363 CA VAL 151 25.985 26.675 20.215 1.00 28.64 A ATOM 1364 CB VAL 151 26.298 25.747 21.376 1.00 26.52 A ATOM 1365 CG1 VAL 151 25.164 24.778 21.556 1.00 25.94 A ATOM 1366 CG2 VAL 151 27.620 25.058 21.168 1.00 25.61 A ATOM 1367 C VAL 151 27.047 27.733 20.113 1.00 30.50 A ATOM 1368 O VAL 151 27.991 27.577 19.338 1.00 33.35 A ATOM 1369 N ALA 152 26.852 28.832 20.836 1.00 30.80 A ATOM 1370 H ALA 152 26.061 28.889 21.417 0.00 0.00 A ATOM 1371 CA ALA 152 27.786 29.950 20.839 1.00 30.69 A ATOM 1372 CB ALA 152 27.315 31.025 19.915 1.00 29.59 A ATOM 1373 C ALA 152 27.868 30.509 22.231 1.00 31.01 A ATOM 1374 O ALA 152 26.945 30.357 23.022 1.00 34.37 A ATOM 1375 N LEU 153 28.986 31.141 22.533 1.00 30.94 A ATOM 1376 H LEU 153 29.701 31.205 21.866 0.00 0.00 A ATOM 1377 CA LEU 153 29.179 31.749 23.823 1.00 30.88 A ATOM 1378 CB LEU 153 30.164 30.933 24.625 1.00 34.85 A ATOM 1379 CG LEU 153 30.532 31.379 26.034 1.00 40.14 A ATOM 1380 CD1 LEU 153 31.159 30.203 26.756 1.00 42.45 A ATOM 1381 CD2 LEU 153 31.507 32.545 25.998 1.00 42.83 A ATOM 1382 C LEU 153 29.737 33.111 23.499 1.00 31.79 A ATOM 1383 O LEU 153 30.719 33.215 22.766 1.00 33.28 A ATOM 1384 N LEU 154 29.022 34.150 23.917 1.00 31.67 A ATOM 1385 H LEU 154 28.207 33.982 24.422 0.00 0.00 A ATOM 1386 CA LEU 154 29.436 35.523 23.683 1.00 29.03 A ATOM 1387 CB LEU 154 28.265 36.382 23.229 1.00 23.35 A ATOM 1388 CG LEU 154 27.591 36.013 21.914 1.00 21.34 A ATOM 1389 CD1 LEU 154 26.422 36.940 21.678 1.00 22.18 A ATOM 1390 CD2 LEU 154 28.561 36.091 20.777 1.00 20.06 A ATOM 1391 C LEU 154 29.961 36.036 25.005 1.00 30.48 A ATOM 1392 O LEU 154 29.595 35.533 26.068 1.00 28.15 A ATOM 1393 N ILE 155 30.814 37.045 24.930 1.00 34.27 A ATOM 1394 H ILE 155 31.029 37.431 24.063 0.00 0.00 A ATOM 1395 CA ILE 155 31.431 37.629 26.103 1.00 38.12 A ATOM 1396 CB ILE 155 32.919 37.389 26.054 1.00 39.05 A ATOM 1397 CG2 ILE 155 33.605 38.171 27.118 1.00 40.00 A ATOM 1398 CG1 ILE 155 33.178 35.905 26.263 1.00 44.51 A ATOM 1399 CD1 ILE 155 34.620 35.510 26.130 1.00 53.49 A ATOM 1400 C ILE 155 31.158 39.116 26.193 1.00 40.33 A ATOM 1401 O ILE 155 30.730 39.719 25.212 1.00 46.67 A ATOM 1402 ZN ZN 156 17.669 27.814 7.041 1.00 51.26 A ATOM 1403 OZN OZN 157 16.081 28.929 7.090 1.00 41.54 A END

[0236] ANNEX 4 Coordinates of structure sub2 ATOM 1 CB MET 1 29.901 34.119 29.417 1.00 51.95 A ATOM 2 CG MET 1 31.314 34.275 28.920 1.00 61.31 A ATOM 3 SD MET 1 32.349 32.940 29.486 1.00 73.99 A ATOM 4 CE MET 1 33.323 33.812 30.799 1.00 72.56 A ATOM 5 C MET 1 27.601 34.854 28.814 1.00 44.54 A ATOM 6 O MET 1 26.836 34.633 29.749 1.00 45.32 A ATOM 7 HT1 MET 1 28.755 35.983 30.994 0.00 0.00 A ATOM 8 HT2 MET 1 28.575 37.193 29.843 0.00 0.00 A ATOM 9 N MET 1 29.162 36.383 30.112 1.00 46.93 A ATOM 10 HT3 MET 1 30.142 36.655 30.281 0.00 0.00 A ATOM 11 CA MET 1 29.030 35.314 29.069 1.00 47.91 A ATOM 12 N ARG 2 27.244 34.723 27.541 1.00 41.96 A ATOM 13 H ARG 2 27.883 34.853 26.810 0.00 0.00 A ATOM 14 CA ARG 2 25.902 34.305 27.153 1.00 38.93 A ATOM 15 CB ARG 2 25.140 35.473 26.525 1.00 38.22 A ATOM 16 CG ARG 2 24.814 36.535 27.557 1.00 39.75 A ATOM 17 CD ARG 2 24.023 37.671 26.992 1.00 44.11 A ATOM 18 NE ARG 2 22.700 37.251 26.554 1.00 47.84 A ATOM 19 HE ARG 2 22.635 36.711 25.750 0.00 0.00 A ATOM 20 CZ ARG 2 21.574 37.498 27.212 1.00 49.14 A ATOM 21 NH1 ARG 2 20.418 37.068 26.707 1.00 47.55 A ATOM 22 HH11 ARG 2 20.344 36.512 25.869 0.00 0.00 A ATOM 23 HH12 ARG 2 19.552 37.270 27.172 0.00 0.00 A ATOM 24 NH2 ARG 2 21.618 38.100 28.404 1.00 48.99 A ATOM 25 HH21 ARG 2 22.469 38.362 28.849 0.00 0.00 A ATOM 26 HH22 ARG 2 20.783 38.311 28.949 0.00 0.00 A ATOM 27 C ARG 2 25.946 33.106 26.229 1.00 36.54 A ATOM 28 O ARG 2 26.844 32.987 25.403 1.00 37.10 A ATOM 29 N ILE 3 24.965 32.227 26.374 1.00 34.62 A ATOM 30 H ILE 3 24.201 32.464 26.919 0.00 0.00 A ATOM 31 CA ILE 3 24.885 30.999 25.596 1.00 32.46 A ATOM 32 CB ILE 3 24.642 29.791 26.548 1.00 34.66 A ATOM 33 CG2 ILE 3 23.241 29.835 27.154 1.00 34.08 A ATOM 34 CG1 ILE 3 24.792 28.475 25.804 1.00 38.26 A ATOM 35 CD1 ILE 3 24.435 27.286 26.668 1.00 41.98 A ATOM 36 C ILE 3 23.768 31.080 24.560 1.00 30.29 A ATOM 37 O ILE 3 22.735 31.702 24.795 1.00 29.29 A ATOM 38 N GLY 4 23.978 30.451 23.414 1.00 29.36 A ATOM 39 H GLY 4 24.816 29.967 23.256 0.00 0.00 A ATOM 40 CA GLY 4 22.964 30.457 22.376 1.00 28.58 A ATOM 41 C GLY 4 22.876 29.106 21.698 1.00 27.65 A ATOM 42 O GLY 4 23.847 28.345 21.702 1.00 26.35 A ATOM 43 N HIS 5 21.715 28.807 21.122 1.00 27.16 A ATOM 44 H HIS 5 21.017 29.479 21.153 0.00 0.00 A ATOM 45 CA HIS 5 21.473 27.549 20.415 1.00 26.76 A ATOM 46 CB HIS 5 20.753 26.546 21.317 1.00 26.36 A ATOM 47 CG HIS 5 20.244 25.344 20.584 1.00 28.76 A ATOM 48 CD2 HIS 5 20.835 24.158 20.293 1.00 27.44 A ATOM 49 ND1 HIS 5 18.998 25.307 19.994 1.00 28.95 A ATOM 50 HD1 HIS 5 18.293 25.998 20.023 0.00 0.00 A ATOM 51 CE1 HIS 5 18.845 24.153 19.366 1.00 29.15 A ATOM 52 NE2 HIS 5 19.942 23.438 19.534 1.00 27.91 A ATOM 53 HE2 HIS 5 19.995 22.491 19.233 0.00 0.00 A ATOM 54 C HIS 5 20.627 27.761 19.159 1.00 28.31 A ATOM 55 O HIS 5 19.624 28.492 19.190 1.00 29.43 A ATOM 56 N GLY 6 20.993 27.075 18.076 1.00 27.58 A ATOM 57 H GLY 6 21.772 26.484 18.084 0.00 0.00 A ATOM 58 CA GLY 6 20.246 27.174 16.834 1.00 25.72 A ATOM 59 C GLY 6 20.031 25.805 16.211 1.00 26.82 A ATOM 60 O GLY 6 20.782 24.860 16.478 1.00 26.71 A ATOM 61 N PHE 7 18.977 25.681 15.414 1.00 26.44 A ATOM 62 H PHE 7 18.404 26.455 15.239 0.00 0.00 A ATOM 63 CA PHE 7 18.655 24.437 14.727 1.00 26.21 A ATOM 64 CB PHE 7 17.696 23.578 15.564 1.00 25.04 A ATOM 65 CG PHE 7 17.211 22.335 14.849 1.00 26.03 A ATOM 66 CD1 PHE 7 18.014 21.210 14.756 1.00 26.42 A ATOM 67 CD2 PHE 7 15.964 22.309 14.230 1.00 27.92 A ATOM 68 CE1 PHE 7 17.585 20.080 14.053 1.00 25.69 A ATOM 69 CE2 PHE 7 15.528 21.184 13.525 1.00 26.33 A ATOM 70 CZ PHE 7 16.339 20.073 13.436 1.00 25.32 A ATOM 71 C PHE 7 17.994 24.814 13.409 1.00 27.17 A ATOM 72 O PHE 7 17.152 25.715 13.383 1.00 29.65 A ATOM 73 N ASP 8 18.385 24.154 12.321 1.00 27.46 A ATOM 74 H ASP 8 19.081 23.466 12.377 0.00 0.00 A ATOM 75 CA ASP 8 17.794 24.429 11.013 1.00 26.30 A ATOM 76 CB ASP 8 18.580 25.521 10.289 1.00 26.02 A ATOM 77 CG ASP 8 17.821 26.107 9.106 1.00 29.20 A ATOM 78 OD1 ASP 8 18.477 26.665 8.210 1.00 30.79 A ATOM 79 OD2 ASP 8 16.573 26.016 9.053 1.00 28.76 A ATOM 80 C ASP 8 17.727 23.160 10.153 1.00 28.12 A ATOM 81 O ASP 8 18.476 22.193 10.383 1.00 28.21 A ATOM 82 N VAL 9 16.803 23.157 9.190 1.00 27.98 A ATOM 83 H VAL 9 16.246 23.963 9.099 0.00 0.00 A ATOM 84 CA VAL 9 16.589 22.035 8.272 1.00 26.18 A ATOM 85 CB VAL 9 15.421 21.108 8.750 1.00 23.97 A ATOM 86 CG1 VAL 9 15.052 20.107 7.679 1.00 21.03 A ATOM 87 CG2 VAL 9 15.802 20.365 10.001 1.00 23.62 A ATOM 88 C VAL 9 16.210 22.579 6.892 1.00 28.29 A ATOM 89 O VAL 9 15.542 23.617 6.787 1.00 29.03 A ATOM 90 N HIS 10 16.718 21.931 5.843 1.00 29.48 A ATOM 91 H HIS 10 17.323 21.170 6.005 0.00 0.00 A ATOM 92 CA HIS 10 16.397 22.277 4.451 1.00 29.70 A ATOM 93 CB HIS 10 17.402 23.251 3.829 1.00 28.20 A ATOM 94 CG HIS 10 17.204 24.661 4.289 1.00 28.51 A ATOM 95 CD2 HIS 10 17.950 25.450 5.099 1.00 28.35 A ATOM 96 ND1 HIS 10 16.053 25.367 4.022 1.00 26.73 A ATOM 97 HD1 HIS 10 15.275 25.035 3.499 0.00 0.00 A ATOM 98 CE1 HIS 10 16.095 26.528 4.654 1.00 28.80 A ATOM 99 NE2 HIS 10 17.236 26.605 5.317 1.00 29.81 A ATOM 100 C HIS 10 16.266 20.991 3.657 1.00 29.38 A ATOM 101 O HIS 10 16.982 20.025 3.903 1.00 31.41 A ATOM 102 N ALA 11 15.269 20.942 2.793 1.00 28.56 A ATOM 103 H ALA 11 14.682 21.714 2.678 0.00 0.00 A ATOM 104 CA ALA 11 15.010 19.763 2.005 1.00 28.78 A ATOM 105 CB ALA 11 13.534 19.680 1.712 1.00 28.47 A ATOM 106 C ALA 11 15.793 19.772 0.710 1.00 30.66 A ATOM 107 O ALA 11 16.061 20.835 0.157 1.00 32.69 A ATOM 108 N PHE 12 16.176 18.587 0.236 1.00 31.94 A ATOM 109 H PHE 12 15.945 17.777 0.736 0.00 0.00 A ATOM 110 CA PHE 12 16.895 18.467 −1.027 1.00 30.85 A ATOM 111 CB PHE 12 17.467 17.064 −1.218 1.00 28.19 A ATOM 112 CG PHE 12 18.711 16.791 −0.423 1.00 26.27 A ATOM 113 CD1 PHE 12 19.845 17.568 −0.590 1.00 26.30 A ATOM 114 CD2 PHE 12 18.747 15.751 0.492 1.00 24.96 A ATOM 115 CE1 PHE 12 20.994 17.314 0.147 1.00 26.02 A ATOM 116 CE2 PHE 12 19.888 15.489 1.232 1.00 24.00 A ATOM 117 CZ PHE 12 21.014 16.272 1.061 1.00 25.64 A ATOM 118 C PHE 12 15.905 18.748 −2.146 1.00 34.42 A ATOM 119 O PHE 12 14.701 18.473 −2.027 1.00 33.62 A ATOM 120 N GLY 13 16.417 19.301 −3.233 1.00 38.09 A ATOM 121 H GLY 13 17.362 19.521 −3.309 0.00 0.00 A ATOM 122 CA GLY 13 15.586 19.619 −4.369 1.00 41.96 A ATOM 123 C GLY 13 16.460 20.198 −5.457 1.00 47.40 A ATOM 124 O GLY 13 17.369 20.998 −5.188 1.00 48.26 A ATOM 125 N GLY 14 16.219 19.754 −6.685 1.00 51.00 A ATOM 126 H GLY 14 15.534 19.072 −6.822 0.00 0.00 A ATOM 127 CA GLY 14 16.981 20.244 −7.819 1.00 54.43 A ATOM 128 C GLY 14 18.339 19.598 −7.971 1.00 55.17 A ATOM 129 O GLY 14 18.607 18.543 −7.390 1.00 55.12 A ATOM 130 N GLU 15 19.189 20.240 −8.762 1.00 56.65 A ATOM 131 H GLU 15 18.933 21.076 −9.191 0.00 0.00 A ATOM 132 CA GLU 15 20.529 19.739 −9.012 1.00 59.30 A ATOM 133 CB GLU 15 20.998 20.119 −10.429 1.00 66.59 A ATOM 134 CG GLU 15 20.049 19.727 −11.572 1.00 75.54 A ATOM 135 CD GLU 15 19.773 18.227 −11.635 1.00 82.06 A ATOM 136 OE1 GLU 15 18.577 17.839 −11.666 1.00 85.07 A ATOM 137 OE2 GLU 15 20.750 17.441 −11.655 1.00 85.89 A ATOM 138 C GLU 15 21.462 20.361 −7.992 1.00 56.38 A ATOM 139 O GLU 15 21.152 21.410 −7.417 1.00 55.64 A ATOM 140 N GLY 16 22.595 19.703 −7.764 1.00 53.51 A ATOM 141 H GLY 16 22.742 18.859 −8.243 0.00 0.00 A ATOM 142 CA GLY 16 23.576 20.213 −6.826 1.00 48.86 A ATOM 143 C GLY 16 24.335 21.384 −7.419 1.00 46.05 A ATOM 144 O GLY 16 23.995 21.854 −8.505 1.00 46.93 A ATOM 145 N CPR 17 25.381 21.875 −6.745 1.00 41.98 A ATOM 146 CD CPR 17 26.230 22.931 −7.320 1.00 38.18 A ATOM 147 CA CPR 17 25.921 21.427 −5.464 1.00 40.25 A ATOM 148 CB CPR 17 27.331 22.001 −5.500 1.00 39.59 A ATOM 149 CG CPR 17 27.106 23.313 −6.159 1.00 37.38 A ATOM 150 C CPR 17 25.124 22.048 −4.322 1.00 39.21 A ATOM 151 O CPR 17 24.114 22.727 −4.549 1.00 42.64 A ATOM 152 N ILE 18 25.558 21.796 −3.096 1.00 35.06 A ATOM 153 H ILE 18 26.352 21.237 −2.955 0.00 0.00 A ATOM 154 CA ILE 18 24.903 22.375 −1.943 1.00 31.00 A ATOM 155 CB ILE 18 24.475 21.307 −0.920 1.00 29.20 A ATOM 156 CG2 ILE 18 23.503 20.336 −1.544 1.00 24.80 A ATOM 157 CG1 ILE 18 25.688 20.556 −0.394 1.00 27.99 A ATOM 158 CD1 ILE 18 25.327 19.431 0.531 1.00 30.35 A ATOM 159 C ILE 18 25.952 23.282 −1.334 1.00 31.49 A ATOM 160 O ILE 18 27.141 23.120 −1.607 1.00 31.50 A ATOM 161 N ILE 19 25.510 24.297 −0.601 1.00 31.64 A ATOM 162 H ILE 19 24.551 24.419 −0.477 0.00 0.00 A ATOM 163 CA ILE 19 26.423 25.221 0.062 1.00 30.03 A ATOM 164 CB ILE 19 26.064 26.692 −0.211 1.00 28.04 A ATOM 165 CG2 ILE 19 27.195 27.586 0.233 1.00 25.62 A ATOM 166 CG1 ILE 19 25.771 26.916 −1.693 1.00 27.90 A ATOM 167 CD1 ILE 19 26.928 26.664 −2.606 1.00 32.79 A ATOM 168 C ILE 19 26.236 24.965 1.554 1.00 30.99 A ATOM 169 O ILE 19 25.130 25.135 2.071 1.00 31.55 A ATOM 170 N ILE 20 27.284 24.485 2.224 1.00 29.49 A ATOM 171 H ILE 20 28.125 24.325 1.745 0.00 0.00 A ATOM 172 CA ILE 20 27.226 24.210 3.657 1.00 27.71 A ATOM 173 CB ILE 20 27.295 22.696 3.946 1.00 28.08 A ATOM 174 CG2 ILE 20 27.168 22.445 5.441 1.00 27.99 A ATOM 175 CG1 ILE 20 26.155 21.954 3.241 1.00 28.59 A ATOM 176 CD1 ILE 20 24.767 22.281 3.779 1.00 27.82 A ATOM 177 C ILE 20 28.406 24.896 4.342 1.00 28.33 A ATOM 178 O ILE 20 29.559 24.647 3.996 1.00 30.80 A ATOM 179 N GLY 21 28.126 25.781 5.293 1.00 27.29 A ATOM 180 H GLY 21 27.196 25.996 5.487 0.00 0.00 A ATOM 181 CA GLY 21 29.200 26.468 5.982 1.00 24.90 A ATOM 182 C GLY 21 29.965 27.309 4.991 1.00 26.52 A ATOM 183 O GLY 21 31.171 27.497 5.119 1.00 27.51 A ATOM 184 N GLY 22 29.260 27.766 3.961 1.00 28.13 A ATOM 185 H GLY 22 28.316 27.533 3.902 0.00 0.00 A ATOM 186 CA GLY 22 29.860 28.600 2.933 1.00 28.76 A ATOM 187 C GLY 22 30.574 27.862 1.818 1.00 30.76 A ATOM 188 O GLY 22 30.915 28.475 0.803 1.00 31.99 A ATOM 189 N VAL 23 30.783 26.556 1.981 1.00 30.76 A ATOM 190 H VAL 23 30.458 26.110 2.794 0.00 0.00 A ATOM 191 CA VAL 23 31.482 25.745 0.982 1.00 30.13 A ATOM 192 CB VAL 23 32.328 24.633 1.665 1.00 28.58 A ATOM 193 CG1 VAL 23 33.072 23.791 0.636 1.00 26.24 A ATOM 194 CG2 VAL 23 33.307 25.249 2.628 1.00 28.33 A ATOM 195 C VAL 23 30.542 25.099 −0.037 1.00 32.52 A ATOM 196 O VAL 23 29.489 24.559 0.324 1.00 35.28 A ATOM 197 N ARG 24 30.905 25.204 −1.312 1.00 32.27 A ATOM 198 H ARG 24 31.697 25.706 −1.525 0.00 0.00 A ATOM 199 CA ARG 24 30.133 24.611 −2.394 1.00 32.99 A ATOM 200 CB ARG 24 30.454 25.320 −3.716 1.00 34.44 A ATOM 201 CG ARG 24 29.969 24.576 −4.950 1.00 43.97 A ATOM 202 CD ARG 24 30.272 25.306 −6.266 1.00 49.15 A ATOM 203 NE ARG 24 29.186 26.213 −6.620 1.00 56.66 A ATOM 204 HE ARG 24 29.027 26.942 −5.965 0.00 0.00 A ATOM 205 CZ ARG 24 28.450 26.118 −7.725 1.00 59.52 A ATOM 206 NH1 ARG 24 27.473 26.989 −7.944 1.00 62.24 A ATOM 207 HH11 ARG 24 27.301 27.710 −7.262 0.00 0.00 A ATOM 208 HH12 ARG 24 26.880 26.965 −8.749 0.00 0.00 A ATOM 209 NH2 ARG 24 28.703 25.175 −8.625 1.00 62.44 A ATOM 210 HH21 ARG 24 29.465 24.536 −8.477 0.00 0.00 A ATOM 211 HH22 ARG 24 28.196 25.039 −9.475 0.00 0.00 A ATOM 212 C ARG 24 30.543 23.138 −2.420 1.00 31.90 A ATOM 213 O ARG 24 31.680 22.808 −2.735 1.00 35.52 A ATOM 214 N ILE 25 29.646 22.265 −2.001 1.00 30.22 A ATOM 215 H ILE 25 28.794 22.583 −1.686 0.00 0.00 A ATOM 216 CA ILE 25 29.928 20.842 −1.940 1.00 27.76 A ATOM 217 CB ILE 25 29.494 20.290 −0.580 1.00 25.24 A ATOM 218 CG2 ILE 25 29.629 18.791 −0.553 1.00 24.77 A ATOM 219 CG1 ILE 25 30.311 20.949 0.529 1.00 23.49 A ATOM 220 CD1 ILE 25 29.856 20.596 1.911 1.00 20.35 A ATOM 221 C ILE 25 29.209 20.079 −3.042 1.00 29.39 A ATOM 222 O ILE 25 27.995 20.165 −3.172 1.00 31.21 A ATOM 223 N PRO 26 29.947 19.314 −3.855 1.00 29.44 A ATOM 224 CD PRO 26 31.402 19.076 −3.879 1.00 29.27 A ATOM 225 CA PRO 26 29.283 18.569 −4.922 1.00 28.82 A ATOM 226 CB PRO 26 30.462 17.949 −5.676 1.00 27.61 A ATOM 227 CG PRO 26 31.492 17.768 −4.613 1.00 26.77 A ATOM 228 C PRO 26 28.320 17.506 −4.387 1.00 30.28 A ATOM 229 O PRO 26 28.654 16.764 −3.452 1.00 30.06 A ATOM 230 N TYR 27 27.131 17.443 −4.985 1.00 31.36 A ATOM 231 H TYR 27 26.895 18.049 −5.716 0.00 0.00 A ATOM 232 CA TYR 27 26.109 16.475 −4.599 1.00 33.90 A ATOM 233 CB TYR 27 25.397 16.926 −3.325 1.00 32.99 A ATOM 234 CG TYR 27 24.571 15.844 −2.675 1.00 33.62 A ATOM 235 CD1 TYR 27 25.134 14.609 −2.362 1.00 31.53 A ATOM 236 CE1 TYR 27 24.380 13.612 −1.753 1.00 33.64 A ATOM 237 CD2 TYR 27 23.227 16.057 −2.363 1.00 34.10 A ATOM 238 CE2 TYR 27 22.466 15.066 −1.756 1.00 33.94 A ATOM 239 CZ TYR 27 23.047 13.847 −1.455 1.00 33.03 A ATOM 240 OH TYR 27 22.289 12.858 −0.869 1.00 35.70 A ATOM 241 HH TYR 27 22.815 12.037 −0.905 0.00 0.00 A ATOM 242 C TYR 27 25.080 16.300 −5.715 1.00 36.08 A ATOM 243 O TYR 27 24.841 17.222 −6.496 1.00 35.64 A ATOM 244 N GLU 28 24.466 15.120 −5.773 1.00 39.68 A ATOM 245 H GLU 28 24.709 14.446 −5.110 0.00 0.00 A ATOM 246 CA GLU 28 23.457 14.817 −6.792 1.00 43.54 A ATOM 247 CB GLU 28 22.796 13.466 −6.530 1.00 48.67 A ATOM 248 CG GLU 28 23.613 12.452 −5.734 1.00 59.51 A ATOM 249 CD GLU 28 22.725 11.415 −5.030 1.00 64.56 A ATOM 250 OE1 GLU 28 23.244 10.673 −4.165 1.00 68.33 A ATOM 251 OE2 GLU 28 21.502 11.363 −5.311 1.00 67.63 A ATOM 252 C GLU 28 22.355 15.864 −6.764 1.00 42.81 A ATOM 253 O GLU 28 22.010 16.456 −7.781 1.00 44.92 A ATOM 254 N LYS 29 21.808 16.074 −5.576 1.00 41.78 A ATOM 255 H LYS 29 22.182 15.602 −4.812 0.00 0.00 A ATOM 256 CA LYS 29 20.728 17.019 −5.380 1.00 40.44 A ATOM 257 CB LYS 29 19.562 16.344 −4.623 1.00 42.02 A ATOM 258 CG LYS 29 19.918 15.045 −3.848 1.00 43.63 A ATOM 259 CD LYS 29 18.654 14.302 −3.366 1.00 44.92 A ATOM 260 CE LYS 29 18.937 12.905 −2.776 1.00 45.07 A ATOM 261 NZ LYS 29 19.609 12.859 −1.433 1.00 43.53 A ATOM 262 HZ1 LYS 29 19.010 13.300 −0.700 0.00 0.00 A ATOM 263 HZ2 LYS 29 20.566 13.276 −1.435 0.00 0.00 A ATOM 264 HZ3 LYS 29 19.741 11.864 −1.181 0.00 0.00 A ATOM 265 C LYS 29 21.195 18.278 −4.662 1.00 38.70 A ATOM 266 O LYS 29 22.275 18.304 −4.070 1.00 38.52 A ATOM 267 N GLY 30 20.403 19.336 −4.781 1.00 36.86 A ATOM 268 H GLY 30 19.591 19.275 −5.325 0.00 0.00 A ATOM 269 CA GLY 30 20.715 20.587 −4.121 1.00 36.05 A ATOM 270 C GLY 30 19.758 20.776 −2.959 1.00 36.31 A ATOM 271 O GLY 30 18.996 19.859 −2.634 1.00 36.03 A ATOM 272 N LEU 31 19.798 21.945 −2.323 1.00 35.97 A ATOM 273 H LEU 31 20.400 22.650 −2.637 0.00 0.00 A ATOM 274 CA LEU 31 18.914 22.240 −1.193 1.00 34.62 A ATOM 275 CB LEU 31 19.724 22.648 0.035 1.00 29.44 A ATOM 276 CG LEU 31 20.483 21.537 0.742 1.00 26.01 A ATOM 277 CD1 LEU 31 21.379 22.131 1.805 1.00 29.50 A ATOM 278 CD2 LEU 31 19.509 20.576 1.356 1.00 23.88 A ATOM 279 C LEU 31 17.926 23.348 −1.528 1.00 35.56 A ATOM 280 O LEU 31 18.297 24.361 −2.110 1.00 36.85 A ATOM 281 N LEU 32 16.669 23.148 −1.159 1.00 37.12 A ATOM 282 H LEU 32 16.442 22.325 −0.710 0.00 0.00 A ATOM 283 CA LEU 32 15.618 24.132 −1.396 1.00 39.24 A ATOM 284 CB LEU 32 14.277 23.414 −1.482 1.00 37.00 A ATOM 285 CG LEU 32 14.127 22.336 −2.552 1.00 38.26 A ATOM 286 CD1 LEU 32 12.832 21.589 −2.322 1.00 37.26 A ATOM 287 CD2 LEU 32 14.148 22.958 −3.944 1.00 36.58 A ATOM 288 C LEU 32 15.554 25.170 −0.260 1.00 42.63 A ATOM 289 O LEU 32 15.531 24.800 0.923 1.00 45.83 A ATOM 290 N ALA 33 15.521 26.458 −0.602 1.00 44.75 A ATOM 291 H ALA 33 15.591 26.743 −1.540 0.00 0.00 A ATOM 292 CA ALA 33 15.425 27.526 0.402 1.00 47.26 A ATOM 293 CB ALA 33 16.647 27.514 1.311 1.00 45.99 A ATOM 294 C ALA 33 15.277 28.897 −0.256 1.00 49.59 A ATOM 295 O ALA 33 15.514 29.031 −1.460 1.00 53.59 A ATOM 296 N HIS 34 14.857 29.899 0.524 1.00 50.40 A ATOM 297 H HIS 34 14.609 29.689 1.449 0.00 0.00 A ATOM 298 CA HIS 34 14.707 31.276 0.030 1.00 49.48 A ATOM 299 CB HIS 34 14.095 32.172 1.118 1.00 52.23 A ATOM 300 CG HIS 34 13.797 33.574 0.669 1.00 55.73 A ATOM 301 CD2 HIS 34 14.028 34.768 1.269 1.00 55.33 A ATOM 302 ND1 HIS 34 13.144 33.862 −0.512 1.00 56.32 A ATOM 303 HD1 HIS 34 12.807 33.202 −1.155 0.00 0.00 A ATOM 304 CE1 HIS 34 12.983 35.170 −0.617 1.00 55.92 A ATOM 305 NE2 HIS 34 13.510 35.742 0.450 1.00 55.37 A ATOM 306 HE2 HIS 34 13.455 36.698 0.689 0.00 0.00 A ATOM 307 C HIS 34 16.084 31.825 −0.375 1.00 48.04 A ATOM 308 O HIS 34 16.233 32.417 −1.447 1.00 47.66 A ATOM 309 N SER 35 17.064 31.655 0.513 1.00 45.72 A ATOM 310 H SER 35 16.861 31.192 1.328 0.00 0.00 A ATOM 311 CA SER 35 18.443 32.088 0.302 1.00 42.28 A ATOM 312 CB SER 35 19.103 32.385 1.655 1.00 41.47 A ATOM 313 OG SER 35 19.299 31.196 2.417 1.00 40.82 A ATOM 314 HG SER 35 20.253 31.032 2.279 0.00 0.00 A ATOM 315 C SER 35 19.143 30.911 −0.366 1.00 41.34 A ATOM 316 O SER 35 18.487 30.084 −0.996 1.00 41.92 A ATOM 317 N ASP 36 20.459 30.812 −0.207 1.00 40.50 A ATOM 318 H ASP 36 20.985 31.498 0.266 0.00 0.00 A ATOM 319 CA ASP 36 21.219 29.698 −0.777 1.00 39.44 A ATOM 320 CB ASP 36 22.716 30.014 −0.792 1.00 37.49 A ATOM 321 CG ASP 36 23.253 30.347 0.576 1.00 37.91 A ATOM 322 OD1 ASP 36 24.428 30.743 0.667 1.00 37.37 A ATOM 323 OD2 ASP 36 22.500 30.237 1.569 1.00 39.99 A ATOM 324 C ASP 36 20.963 28.393 −0.004 1.00 39.66 A ATOM 325 O ASP 36 21.522 27.346 −0.342 1.00 40.47 A ATOM 326 N GLY 37 20.167 28.484 1.066 1.00 38.52 A ATOM 327 H GLY 37 19.842 29.366 1.310 0.00 0.00 A ATOM 328 CA GLY 37 19.814 27.318 1.858 1.00 33.83 A ATOM 329 C GLY 37 20.889 26.709 2.729 1.00 32.50 A ATOM 330 O GLY 37 20.755 25.565 3.165 1.00 33.84 A ATOM 331 N ASP 38 21.924 27.476 3.039 1.00 29.56 A ATOM 332 H ASP 38 22.009 28.376 2.654 0.00 0.00 A ATOM 333 CA ASP 38 23.012 26.987 3.871 1.00 28.09 A ATOM 334 CB ASP 38 24.115 28.032 3.906 1.00 25.91 A ATOM 335 CG ASP 38 25.415 27.486 4.404 1.00 27.62 A ATOM 336 OD1 ASP 38 25.413 26.678 5.354 1.00 30.71 A ATOM 337 OD2 ASP 38 26.459 27.889 3.860 1.00 28.67 A ATOM 338 C ASP 38 22.524 26.660 5.286 1.00 29.07 A ATOM 339 O ASP 38 22.465 27.532 6.156 1.00 31.45 A ATOM 340 N VAL 39 22.178 25.399 5.517 1.00 29.41 A ATOM 341 H VAL 39 22.300 24.797 4.752 0.00 0.00 A ATOM 342 CA VAL 39 21.664 24.952 6.813 1.00 28.18 A ATOM 343 CB VAL 39 21.356 23.441 6.830 1.00 28.03 A ATOM 344 CG1 VAL 39 20.262 23.154 7.820 1.00 26.99 A ATOM 345 CG2 VAL 39 20.972 22.955 5.476 1.00 31.58 A ATOM 346 C VAL 39 22.610 25.206 7.979 1.00 28.87 A ATOM 347 O VAL 39 22.158 25.495 9.085 1.00 29.58 A ATOM 348 N ALA 40 23.913 25.069 7.743 1.00 27.43 A ATOM 349 H ALA 40 24.207 24.891 6.824 0.00 0.00 A ATOM 350 CA ALA 40 24.906 25.255 8.793 1.00 26.33 A ATOM 351 CB ALA 40 26.258 24.740 8.338 1.00 27.11 A ATOM 352 C ALA 40 25.033 26.696 9.256 1.00 27.55 A ATOM 353 O ALA 40 25.112 26.964 10.452 1.00 30.12 A ATOM 354 N LEU 41 25.073 27.631 8.315 1.00 28.00 A ATOM 355 H LEU 41 25.012 27.380 7.363 0.00 0.00 A ATOM 356 CA LEU 41 25.204 29.028 8.686 1.00 25.15 A ATOM 357 CB LEU 41 25.715 29.863 7.519 1.00 24.20 A ATOM 358 CG LEU 41 27.127 29.499 7.041 1.00 21.87 A ATOM 359 CD1 LEU 41 27.556 30.512 6.014 1.00 22.20 A ATOM 360 CD2 LEU 41 28.120 29.468 8.181 1.00 18.94 A ATOM 361 C LEU 41 23.923 29.596 9.281 1.00 26.22 A ATOM 362 O LEU 41 23.986 30.470 10.148 1.00 27.34 A ATOM 363 N HIS 42 22.768 29.084 8.856 1.00 25.42 A ATOM 364 H HIS 42 22.808 28.399 8.155 0.00 0.00 A ATOM 365 CA HIS 42 21.496 29.538 9.423 1.00 25.30 A ATOM 366 CB HIS 42 20.303 28.915 8.715 1.00 23.59 A ATOM 367 CG HIS 42 20.087 29.418 7.323 1.00 23.47 A ATOM 368 CD2 HIS 42 20.777 30.321 6.586 1.00 23.78 A ATOM 369 ND1 HIS 42 19.052 28.975 6.524 1.00 25.59 A ATOM 370 CE1 HIS 42 19.121 29.586 5.352 1.00 24.57 A ATOM 371 NE2 HIS 42 20.156 30.407 5.365 1.00 21.77 A ATOM 372 HE2 HIS 42 20.494 31.003 4.641 0.00 0.00 A ATOM 373 C HIS 42 21.460 29.116 10.886 1.00 26.73 A ATOM 374 O HIS 42 21.210 29.929 11.767 1.00 29.62 A ATOM 375 N ALA 43 21.743 27.846 11.149 1.00 26.96 A ATOM 376 H ALA 43 21.940 27.211 10.427 0.00 0.00 A ATOM 377 CA ALA 43 21.750 27.352 12.516 1.00 25.91 A ATOM 378 CB ALA 43 22.094 25.895 12.540 1.00 22.86 A ATOM 379 C ALA 43 22.755 28.159 13.336 1.00 27.38 A ATOM 380 O ALA 43 22.438 28.619 14.436 1.00 29.77 A ATOM 381 N LEU 44 23.944 28.382 12.784 1.00 26.03 A ATOM 382 H LEU 44 24.154 27.999 11.906 0.00 0.00 A ATOM 383 CA LEU 44 24.959 29.159 13.486 1.00 26.04 A ATOM 384 CB LEU 44 26.246 29.229 12.665 1.00 22.73 A ATOM 385 CG LEU 44 27.363 30.088 13.268 1.00 21.49 A ATOM 386 CD1 LEU 44 27.660 29.649 14.686 1.00 20.77 A ATOM 387 CD2 LEU 44 28.609 29.987 12.421 1.00 19.56 A ATOM 388 C LEU 44 24.456 30.571 13.794 1.00 28.03 A ATOM 389 O LEU 44 24.657 31.089 14.891 1.00 29.75 A ATOM 390 N THR 45 23.795 31.189 12.825 1.00 30.23 A ATOM 391 H THR 45 23.647 30.748 11.967 0.00 0.00 A ATOM 392 CA THR 45 23.258 32.533 12.993 1.00 30.10 A ATOM 393 CB THR 45 22.616 33.023 11.680 1.00 30.18 A ATOM 394 OG1 THR 45 23.557 32.858 10.610 1.00 29.12 A ATOM 395 HG1 THR 45 24.395 33.235 10.880 0.00 0.00 A ATOM 396 CG2 THR 45 22.218 34.497 11.783 1.00 29.79 A ATOM 397 C THR 45 22.241 32.596 14.140 1.00 30.61 A ATOM 398 O THR 45 22.292 33.507 14.969 1.00 32.51 A ATOM 399 N ASP 46 21.332 31.631 14.202 1.00 28.53 A ATOM 400 H ASP 46 21.299 30.931 13.514 0.00 0.00 A ATOM 401 CA ASP 46 20.340 31.599 15.264 1.00 27.70 A ATOM 402 CB ASP 46 19.374 30.437 15.056 1.00 31.90 A ATOM 403 CG ASP 46 18.164 30.824 14.247 1.00 33.90 A ATOM 404 OD1 ASP 46 17.313 29.942 13.982 1.00 34.98 A ATOM 405 OD2 ASP 46 18.050 32.010 13.888 1.00 32.31 A ATOM 406 C ASP 46 20.989 31.449 16.628 1.00 27.67 A ATOM 407 O ASP 46 20.486 31.966 17.619 1.00 28.04 A ATOM 408 N ALA 47 22.076 30.690 16.686 1.00 27.06 A ATOM 409 H ALA 47 22.389 30.265 15.858 0.00 0.00 A ATOM 410 CA ALA 47 22.782 30.472 17.940 1.00 27.96 A ATOM 411 CB ALA 47 23.892 29.466 17.751 1.00 28.03 A ATOM 412 C ALA 47 23.349 31.779 18.461 1.00 29.48 A ATOM 413 O ALA 47 23.220 32.092 19.648 1.00 29.95 A ATOM 414 N LEU 48 23.995 32.526 17.569 1.00 29.29 A ATOM 415 H LEU 48 24.078 32.185 16.651 0.00 0.00 A ATOM 416 CA LEU 48 24.590 33.815 17.907 1.00 27.88 A ATOM 417 CB LEU 48 25.437 34.313 16.740 1.00 26.78 A ATOM 418 CG LEU 48 26.695 33.509 16.409 1.00 24.39 A ATOM 419 CD1 LEU 48 27.110 33.769 14.975 1.00 23.93 A ATOM 420 CD2 LEU 48 27.809 33.871 17.375 1.00 23.36 A ATOM 421 C LEU 48 23.518 34.846 18.268 1.00 28.23 A ATOM 422 O LEU 48 23.640 35.541 19.272 1.00 29.88 A ATOM 423 N LEU 49 22.464 34.938 17.459 1.00 28.64 A ATOM 424 H LEU 49 22.419 34.364 16.668 0.00 0.00 A ATOM 425 CA LEU 49 21.369 35.875 17.723 1.00 28.80 A ATOM 426 CB LEU 49 20.330 35.847 16.598 1.00 26.37 A ATOM 427 CG LEU 49 20.770 36.482 15.281 1.00 26.75 A ATOM 428 CD1 LEU 49 19.720 36.320 14.187 1.00 24.67 A ATOM 429 CD2 LEU 49 21.070 37.934 15.533 1.00 25.61 A ATOM 430 C LEU 49 20.697 35.499 19.031 1.00 30.26 A ATOM 431 O LEU 49 20.340 36.361 19.822 1.00 32.05 A ATOM 432 N GLY 50 20.525 34.203 19.253 1.00 31.75 A ATOM 433 H GLY 50 20.799 33.555 18.576 0.00 0.00 A ATOM 434 CA GLY 50 19.911 33.736 20.480 1.00 32.95 A ATOM 435 C GLY 50 20.707 34.137 21.711 1.00 33.57 A ATOM 436 O GLY 50 20.143 34.610 22.699 1.00 35.64 A ATOM 437 N ALA 51 22.021 33.949 21.655 1.00 33.58 A ATOM 438 H ALA 51 22.408 33.529 20.857 0.00 0.00 A ATOM 439 CA ALA 51 22.894 34.303 22.761 1.00 32.57 A ATOM 440 CB ALA 51 24.306 33.862 22.472 1.00 32.82 A ATOM 441 C ALA 51 22.850 35.806 23.007 1.00 32.83 A ATOM 442 O ALA 51 23.048 36.263 24.126 1.00 32.71 A ATOM 443 N ALA 52 22.591 36.572 21.955 1.00 32.22 A ATOM 444 H ALA 52 22.478 36.153 21.076 0.00 0.00 A ATOM 445 CA ALA 52 22.514 38.021 22.065 1.00 32.89 A ATOM 446 CB ALA 52 22.976 38.655 20.753 1.00 29.72 A ATOM 447 C ALA 52 21.091 38.499 22.411 1.00 33.63 A ATOM 448 O ALA 52 20.858 39.688 22.637 1.00 36.57 A ATOM 449 N ALA 53 20.151 37.567 22.485 1.00 33.18 A ATOM 450 H ALA 53 20.388 36.626 22.356 0.00 0.00 A ATOM 451 CA ALA 53 18.750 37.886 22.746 1.00 31.14 A ATOM 452 CB ALA 53 18.570 38.508 24.116 1.00 28.74 A ATOM 453 C ALA 53 18.243 38.820 21.647 1.00 31.82 A ATOM 454 O ALA 53 17.561 39.805 21.920 1.00 33.15 A ATOM 455 N LEU 54 18.623 38.527 20.405 1.00 31.26 A ATOM 456 H LEU 54 19.204 37.758 20.269 0.00 0.00 A ATOM 457 CA LEU 54 18.189 39.314 19.256 1.00 30.81 A ATOM 458 CB LEU 54 19.371 39.732 18.382 1.00 29.95 A ATOM 459 CG LEU 54 20.328 40.757 18.999 1.00 31.24 A ATOM 460 CD1 LEU 54 21.412 41.134 18.018 1.00 29.58 A ATOM 461 CD2 LEU 54 19.559 41.983 19.391 1.00 30.27 A ATOM 462 C LEU 54 17.133 38.584 18.424 1.00 31.59 A ATOM 463 O LEU 54 16.711 39.063 17.373 1.00 34.28 A ATOM 464 N GLY 55 16.673 37.444 18.916 1.00 32.54 A ATOM 465 H GLY 55 17.009 37.075 19.762 0.00 0.00 A ATOM 466 CA GLY 55 15.644 36.708 18.215 1.00 32.79 A ATOM 467 C GLY 55 16.161 35.574 17.378 1.00 35.07 A ATOM 468 O GLY 55 16.811 34.658 17.891 1.00 34.84 A ATOM 469 N ASP 56 15.832 35.617 16.093 1.00 36.63 A ATOM 470 H ASP 56 15.280 36.334 15.723 0.00 0.00 A ATOM 471 CA ASP 56 16.264 34.592 15.166 1.00 37.80 A ATOM 472 CB ASP 56 15.330 33.369 15.212 1.00 37.51 A ATOM 473 CG ASP 56 13.918 33.671 14.741 1.00 36.92 A ATOM 474 OD1 ASP 56 13.760 34.433 13.770 1.00 35.45 A ATOM 475 OD2 ASP 56 12.956 33.122 15.328 1.00 38.80 A ATOM 476 C ASP 56 16.394 35.161 13.752 1.00 38.48 A ATOM 477 O ASP 56 15.937 36.277 13.478 1.00 38.67 A ATOM 478 N ILE 57 16.968 34.354 12.862 1.00 38.06 A ATOM 479 H ILE 57 17.172 33.457 13.167 0.00 0.00 A ATOM 480 CA ILE 57 17.232 34.709 11.473 1.00 36.63 A ATOM 481 CB ILE 57 17.987 33.550 10.744 1.00 33.47 A ATOM 482 CG2 ILE 57 17.035 32.445 10.316 1.00 31.29 A ATOM 483 CG1 ILE 57 18.709 34.068 9.516 1.00 31.65 A ATOM 484 CD1 ILE 57 19.543 33.014 8.865 1.00 32.03 A ATOM 485 C ILE 57 16.007 35.148 10.683 1.00 38.59 A ATOM 486 O ILE 57 16.077 36.115 9.933 1.00 39.40 A ATOM 487 N GLY 58 14.876 34.480 10.886 1.00 40.97 A ATOM 488 H GLY 58 14.832 33.772 11.569 0.00 0.00 A ATOM 489 CA GLY 58 13.672 34.835 10.158 1.00 43.78 A ATOM 490 C GLY 58 13.143 36.205 10.533 1.00 46.85 A ATOM 491 O GLY 58 12.591 36.926 9.703 1.00 48.60 A ATOM 492 N LYS 59 13.325 36.568 11.793 1.00 49.62 A ATOM 493 H LYS 59 13.760 35.937 12.412 0.00 0.00 A ATOM 494 CA LYS 59 12.870 37.850 12.309 1.00 51.87 A ATOM 495 CB LYS 59 13.018 37.852 13.826 1.00 53.55 A ATOM 496 CG LYS 59 12.534 39.086 14.516 1.00 56.93 A ATOM 497 CD LYS 59 13.206 39.156 15.859 1.00 60.39 A ATOM 498 CE LYS 59 12.776 40.366 16.653 1.00 62.70 A ATOM 499 NZ LYS 59 13.622 40.468 17.878 1.00 67.42 A ATOM 500 HZ1 LYS 59 13.319 41.273 18.449 0.00 0.00 A ATOM 501 HZ2 LYS 59 14.603 40.643 17.546 0.00 0.00 A ATOM 502 HZ3 LYS 59 13.575 39.581 18.413 0.00 0.00 A ATOM 503 C LYS 59 13.660 39.007 11.690 1.00 52.21 A ATOM 504 O LYS 59 13.094 40.054 11.385 1.00 53.64 A ATOM 505 N LEU 60 14.968 38.815 11.529 1.00 51.56 A ATOM 506 H LEU 60 15.343 37.957 11.824 0.00 0.00 A ATOM 507 CA LEU 60 15.852 39.823 10.938 1.00 50.00 A ATOM 508 CB LEU 60 17.286 39.640 11.437 1.00 49.26 A ATOM 509 CG LEU 60 17.734 40.269 12.752 1.00 51.25 A ATOM 510 CD1 LEU 60 16.954 39.719 13.946 1.00 51.11 A ATOM 511 CD2 LEU 60 19.226 40.014 12.898 1.00 51.47 A ATOM 512 C LEU 60 15.882 39.821 9.403 1.00 49.29 A ATOM 513 O LEU 60 16.098 40.864 8.787 1.00 49.22 A ATOM 514 N PHE 61 15.735 38.649 8.791 1.00 48.60 A ATOM 515 H PHE 61 15.590 37.835 9.314 0.00 0.00 A ATOM 516 CA PHE 61 15.771 38.537 7.338 1.00 48.74 A ATOM 517 CB PHE 61 17.114 37.934 6.882 1.00 46.51 A ATOM 518 CG PHE 61 18.314 38.447 7.650 1.00 45.75 A ATOM 519 CD1 PHE 61 18.690 39.783 7.583 1.00 43.79 A ATOM 520 CD2 PHE 61 19.045 37.592 8.474 1.00 45.32 A ATOM 521 CE1 PHE 61 19.772 40.261 8.330 1.00 43.44 A ATOM 522 CE2 PHE 61 20.129 38.063 9.224 1.00 44.22 A ATOM 523 CZ PHE 61 20.490 39.400 9.152 1.00 43.06 A ATOM 524 C PHE 61 14.603 37.669 6.851 1.00 50.87 A ATOM 525 O PHE 61 14.787 36.517 6.485 1.00 51.44 A ATOM 526 N PRO 62 13.390 38.241 6.797 1.00 53.60 A ATOM 527 CD PRO 62 13.137 39.641 7.179 1.00 54.38 A ATOM 528 CA PRO 62 12.139 37.600 6.372 1.00 56.25 A ATOM 529 CB PRO 62 11.167 38.775 6.334 1.00 55.31 A ATOM 530 CG PRO 62 11.656 39.641 7.434 1.00 53.95 A ATOM 531 C PRO 62 12.107 36.827 5.045 1.00 59.40 A ATOM 532 O PRO 62 12.545 37.326 4.006 1.00 59.70 A ATOM 533 N ASP 63 11.501 35.639 5.095 1.00 63.52 A ATOM 534 H ASP 63 11.207 35.298 5.963 0.00 0.00 A ATOM 535 CA ASP 63 11.320 34.746 3.942 1.00 67.07 A ATOM 536 CB ASP 63 10.503 33.513 4.357 1.00 70.08 A ATOM 537 CG ASP 63 11.372 32.325 4.730 1.00 75.30 A ATOM 538 OD1 ASP 63 12.548 32.525 5.113 1.00 79.11 A ATOM 539 OD2 ASP 63 10.879 31.178 4.632 1.00 76.30 A ATOM 540 C ASP 63 10.551 35.449 2.836 1.00 68.14 A ATOM 541 O ASP 63 10.678 35.116 1.655 1.00 68.67 A ATOM 542 N THR 64 9.701 36.379 3.250 1.00 69.64 A ATOM 543 H THR 64 9.617 36.563 4.205 0.00 0.00 A ATOM 544 CA THR 64 8.862 37.158 2.350 1.00 71.34 A ATOM 545 CB THR 64 7.690 37.812 3.136 1.00 72.58 A ATOM 546 OG1 THR 64 8.192 38.483 4.304 1.00 73.91 A ATOM 547 HG1 THR 64 8.469 39.388 4.075 0.00 0.00 A ATOM 548 CG2 THR 64 6.683 36.749 3.568 1.00 73.09 A ATOM 549 C THR 64 9.635 38.228 1.571 1.00 70.96 A ATOM 550 O THR 64 9.427 38.404 0.366 1.00 72.17 A ATOM 551 N ASP 65 10.536 38.922 2.260 1.00 69.78 A ATOM 552 H ASP 65 10.704 38.703 3.197 0.00 0.00 A ATOM 553 CA ASP 65 11.333 39.969 1.647 1.00 67.92 A ATOM 554 CB ASP 65 12.216 40.630 2.697 1.00 68.89 A ATOM 555 CG ASP 65 12.836 41.923 2.212 1.00 70.13 A ATOM 556 OD1 ASP 65 13.069 42.064 0.994 1.00 71.39 A ATOM 557 OD2 ASP 65 13.091 42.807 3.057 1.00 71.48 A ATOM 558 C ASP 65 12.182 39.381 0.525 1.00 67.48 A ATOM 559 O ASP 65 13.103 38.591 0.766 1.00 65.87 A ATOM 560 N PRO 66 11.876 39.764 −0.725 1.00 68.09 A ATOM 561 CD PRO 66 10.836 40.762 −1.038 1.00 69.04 A ATOM 562 CA PRO 66 12.553 39.325 −1.952 1.00 68.48 A ATOM 563 CB PRO 66 11.725 39.990 −3.051 1.00 68.61 A ATOM 564 CG PRO 66 11.265 41.254 −2.398 1.00 69.34 A ATOM 565 C PRO 66 14.026 39.728 −2.031 1.00 68.29 A ATOM 566 O PRO 66 14.769 39.246 −2.894 1.00 68.55 A ATOM 567 N ALA 67 14.446 40.603 −1.126 1.00 67.34 A ATOM 568 H ALA 67 13.825 40.985 −0.467 0.00 0.00 A ATOM 569 CA ALA 67 15.828 41.053 −1.079 1.00 67.20 A ATOM 570 CB ALA 67 15.949 42.227 −0.128 1.00 68.19 A ATOM 571 C ALA 67 16.744 39.912 −0.623 1.00 66.93 A ATOM 572 O ALA 67 17.950 39.903 −0.897 1.00 67.19 A ATOM 573 N PHE 68 16.157 38.941 0.065 1.00 65.52 A ATOM 574 H PHE 68 15.198 39.014 0.267 0.00 0.00 A ATOM 575 CA PHE 68 16.916 37.814 0.572 1.00 63.77 A ATOM 576 CB PHE 68 16.458 37.504 1.995 1.00 61.81 A ATOM 577 CG PHE 68 16.310 38.725 2.851 1.00 59.89 A ATOM 578 CD1 PHE 68 15.106 39.008 3.478 1.00 59.01 A ATOM 579 CD2 PHE 68 17.372 39.607 3.014 1.00 58.70 A ATOM 580 CE1 PHE 68 14.962 40.153 4.257 1.00 57.86 A ATOM 581 CE2 PHE 68 17.236 40.753 3.790 1.00 57.41 A ATOM 582 CZ PHE 68 16.029 41.026 4.413 1.00 57.49 A ATOM 583 C PHE 68 16.813 36.574 −0.304 1.00 63.76 A ATOM 584 O PHE 68 17.152 35.475 0.142 1.00 64.40 A ATOM 585 N LYS 69 16.329 36.725 −1.534 1.00 63.50 A ATOM 586 H LYS 69 16.112 37.613 −1.894 0.00 0.00 A ATOM 587 CA LYS 69 16.219 35.565 −2.409 1.00 65.34 A ATOM 588 CB LYS 69 15.153 35.741 −3.482 1.00 67.60 A ATOM 589 CG LYS 69 14.950 34.446 −4.252 1.00 72.47 A ATOM 590 CD LYS 69 14.094 34.620 −5.478 1.00 78.38 A ATOM 591 CE LYS 69 14.042 33.326 −6.276 1.00 81.66 A ATOM 592 NZ LYS 69 13.217 33.460 −7.511 1.00 84.90 A ATOM 593 HZ1 LYS 69 13.217 32.558 −8.028 0.00 0.00 A ATOM 594 HZ2 LYS 69 13.606 34.210 −8.116 0.00 0.00 A ATOM 595 HZ3 LYS 69 12.241 33.701 −7.245 0.00 0.00 A ATOM 596 C LYS 69 17.554 35.232 −3.070 1.00 64.26 A ATOM 597 O LYS 69 18.122 36.054 −3.791 1.00 65.40 A ATOM 598 N GLY 70 18.018 34.003 −2.855 1.00 61.40 A ATOM 599 H GLY 70 17.495 33.367 −2.336 0.00 0.00 A ATOM 600 CA GLY 70 19.288 33.569 −3.399 1.00 57.42 A ATOM 601 C GLY 70 20.415 34.166 −2.577 1.00 55.41 A ATOM 602 O GLY 70 21.587 33.983 −2.903 1.00 56.80 A ATOM 603 N ALA 71 20.055 34.833 −1.480 1.00 52.44 A ATOM 604 H ALA 71 19.111 34.885 −1.237 0.00 0.00 A ATOM 605 CA ALA 71 21.015 35.491 −0.595 1.00 50.60 A ATOM 606 CB ALA 71 20.289 36.108 0.616 1.00 47.83 A ATOM 607 C ALA 71 22.159 34.587 −0.125 1.00 49.05 A ATOM 608 O ALA 71 21.980 33.379 0.074 1.00 50.42 A ATOM 609 N ASP 72 23.335 35.187 0.017 1.00 44.70 A ATOM 610 H ASP 72 23.427 36.145 −0.178 0.00 0.00 A ATOM 611 CA ASP 72 24.524 34.497 0.475 1.00 39.54 A ATOM 612 CB ASP 72 25.748 35.337 0.096 1.00 40.15 A ATOM 613 CG ASP 72 27.068 34.711 0.510 1.00 42.70 A ATOM 614 OD1 ASP 72 27.083 33.808 1.361 1.00 47.32 A ATOM 615 OD2 ASP 72 28.124 35.140 −0.005 1.00 44.57 A ATOM 616 C ASP 72 24.363 34.434 1.990 1.00 38.34 A ATOM 617 O ASP 72 24.429 35.464 2.664 1.00 39.34 A ATOM 618 N SER 73 24.143 33.242 2.537 1.00 34.94 A ATOM 619 H SER 73 24.098 32.444 1.958 0.00 0.00 A ATOM 620 CA SER 73 23.981 33.111 3.978 1.00 31.43 A ATOM 621 CB SER 73 23.704 31.667 4.368 1.00 30.77 A ATOM 622 OG SER 73 22.413 31.269 3.937 1.00 28.57 A ATOM 623 HG SER 73 22.695 30.522 3.393 0.00 0.00 A ATOM 624 C SER 73 25.150 33.681 4.777 1.00 31.01 A ATOM 625 O SER 73 25.014 33.953 5.972 1.00 31.19 A ATOM 626 N ARG 74 26.301 33.850 4.133 1.00 30.67 A ATOM 627 H ARG 74 26.387 33.552 3.201 0.00 0.00 A ATOM 628 CA ARG 74 27.457 34.440 4.801 1.00 31.01 A ATOM 629 CB ARG 74 28.745 34.226 4.013 1.00 28.78 A ATOM 630 CG ARG 74 29.279 32.814 4.094 1.00 28.19 A ATOM 631 CD ARG 74 30.570 32.667 3.319 1.00 28.25 A ATOM 632 NE ARG 74 31.666 33.385 3.960 1.00 32.00 A ATOM 633 HE ARG 74 31.494 33.724 4.859 0.00 0.00 A ATOM 634 CZ ARG 74 32.858 33.611 3.412 1.00 31.64 A ATOM 635 NH1 ARG 74 33.781 34.272 4.099 1.00 31.03 A ATOM 636 HH11 ARG 74 33.546 34.605 5.028 0.00 0.00 A ATOM 637 HH12 ARG 74 34.707 34.478 3.754 0.00 0.00 A ATOM 638 NH2 ARG 74 33.127 33.185 2.183 1.00 30.03 A ATOM 639 HH21 ARG 74 32.443 32.686 1.634 0.00 0.00 A ATOM 640 HH22 ARG 74 34.022 33.356 1.748 0.00 0.00 A ATOM 641 C ARG 74 27.188 35.924 4.954 1.00 33.03 A ATOM 642 O ARG 74 27.626 36.536 5.920 1.00 34.50 A ATOM 643 N GLU 75 26.475 36.510 3.997 1.00 36.19 A ATOM 644 H GLU 75 26.190 36.001 3.207 0.00 0.00 A ATOM 645 CA GLU 75 26.136 37.925 4.089 1.00 39.72 A ATOM 646 CB GLU 75 25.424 38.416 2.835 1.00 45.78 A ATOM 647 CG GLU 75 26.328 38.899 1.718 1.00 55.78 A ATOM 648 CD GLU 75 25.530 39.541 0.587 1.00 61.93 A ATOM 649 OE1 GLU 75 25.182 40.735 0.716 1.00 66.40 A ATOM 650 OE2 GLU 75 25.228 38.851 −0.417 1.00 64.86 A ATOM 651 C GLU 75 25.211 38.110 5.281 1.00 38.61 A ATOM 652 O GLU 75 25.344 39.074 6.035 1.00 39.33 A ATOM 653 N LEU 76 24.271 37.182 5.443 1.00 36.17 A ATOM 654 H LEU 76 24.208 36.470 4.771 0.00 0.00 A ATOM 655 CA LEU 76 23.330 37.230 6.555 1.00 33.67 A ATOM 656 CB LEU 76 22.231 36.181 6.384 1.00 35.59 A ATOM 657 CG LEU 76 21.335 36.255 5.142 1.00 36.44 A ATOM 658 CD1 LEU 76 20.221 35.219 5.262 1.00 35.97 A ATOM 659 CD2 LEU 76 20.738 37.649 5.017 1.00 37.62 A ATOM 660 C LEU 76 24.054 36.997 7.875 1.00 33.45 A ATOM 661 O LEU 76 23.716 37.602 8.893 1.00 34.12 A ATOM 662 N LEU 77 25.041 36.108 7.868 1.00 31.70 A ATOM 663 H LEU 77 25.255 35.627 7.043 0.00 0.00 A ATOM 664 CA LEU 77 25.794 35.831 9.077 1.00 31.76 A ATOM 665 CB LEU 77 26.770 34.677 8.850 1.00 29.77 A ATOM 666 CG LEU 77 27.678 34.328 10.033 1.00 29.16 A ATOM 667 CD1 LEU 77 26.841 33.852 11.206 1.00 27.54 A ATOM 668 CD2 LEU 77 28.690 33.263 9.624 1.00 29.03 A ATOM 669 C LEU 77 26.545 37.083 9.535 1.00 33.17 A ATOM 670 O LEU 77 26.462 37.482 10.698 1.00 34.87 A ATOM 671 N ARG 78 27.266 37.711 8.617 1.00 34.17 A ATOM 672 H ARG 78 27.313 37.346 7.707 0.00 0.00 A ATOM 673 CA ARG 78 28.022 38.910 8.940 1.00 33.92 A ATOM 674 CB ARG 78 28.817 39.366 7.732 1.00 33.13 A ATOM 675 CG ARG 78 29.974 38.451 7.422 1.00 36.28 A ATOM 676 CD ARG 78 30.828 39.004 6.299 1.00 36.20 A ATOM 677 NE ARG 78 30.890 38.074 5.181 1.00 39.52 A ATOM 678 HE ARG 78 31.458 37.281 5.351 0.00 0.00 A ATOM 679 CZ ARG 78 30.229 38.235 4.041 1.00 38.95 A ATOM 680 NH1 ARG 78 30.340 37.319 3.083 1.00 39.89 A ATOM 681 HH11 ARG 78 30.917 36.507 3.188 0.00 0.00 A ATOM 682 HH12 ARG 78 29.882 37.392 2.190 0.00 0.00 A ATOM 683 NH2 ARG 78 29.483 39.323 3.850 1.00 39.37 A ATOM 684 HH21 ARG 78 29.426 40.057 4.547 0.00 0.00 A ATOM 685 HH22 ARG 78 28.970 39.487 3.002 0.00 0.00 A ATOM 686 C ARG 78 27.157 40.045 9.470 1.00 35.08 A ATOM 687 O ARG 78 27.538 40.712 10.428 1.00 36.64 A ATOM 688 N GLU 79 25.996 40.259 8.858 1.00 35.56 A ATOM 689 H GLU 79 25.751 39.717 8.076 0.00 0.00 A ATOM 690 CA GLU 79 25.073 41.306 9.291 1.00 36.83 A ATOM 691 CB GLU 79 23.904 41.429 8.313 1.00 38.38 A ATOM 692 CG GLU 79 22.793 42.385 8.747 1.00 41.21 A ATOM 693 CD GLU 79 23.254 43.819 8.959 1.00 43.20 A ATOM 694 OE1 GLU 79 24.449 44.138 8.776 1.00 44.41 A ATOM 695 OE2 GLU 79 22.404 44.650 9.321 1.00 46.20 A ATOM 696 C GLU 79 24.545 41.033 10.695 1.00 38.65 A ATOM 697 O GLU 79 24.487 41.940 11.533 1.00 41.64 A ATOM 698 N ALA 80 24.141 39.788 10.942 1.00 37.65 A ATOM 699 H ALA 80 24.151 39.128 10.215 0.00 0.00 A ATOM 700 CA ALA 80 23.653 39.388 12.250 1.00 35.38 A ATOM 701 CB ALA 80 23.224 37.937 12.225 1.00 34.83 A ATOM 702 C ALA 80 24.791 39.589 13.250 1.00 35.15 A ATOM 703 O ALA 80 24.570 40.022 14.383 1.00 35.56 A ATOM 704 N TRP 81 26.017 39.312 12.817 1.00 34.64 A ATOM 705 H TRP 81 26.133 38.971 11.908 0.00 0.00 A ATOM 706 CA TRP 81 27.183 39.475 13.681 1.00 34.82 A ATOM 707 CB TRP 81 28.410 38.831 13.045 1.00 30.93 A ATOM 708 CG TRP 81 29.640 38.964 13.874 1.00 28.09 A ATOM 709 CD2 TRP 81 29.793 38.603 15.254 1.00 27.74 A ATOM 710 CE2 TRP 81 31.122 38.908 15.620 1.00 27.70 A ATOM 711 CE3 TRP 81 28.936 38.051 16.217 1.00 28.86 A ATOM 712 CD1 TRP 81 30.843 39.454 13.472 1.00 26.55 A ATOM 713 NE1 TRP 81 31.741 39.426 14.513 1.00 27.17 A ATOM 714 HE1 TRP 81 32.678 39.725 14.472 0.00 0.00 A ATOM 715 CZ2 TRP 81 31.618 38.681 16.908 1.00 27.33 A ATOM 716 CZ3 TRP 81 29.426 37.824 17.496 1.00 28.25 A ATOM 717 CH2 TRP 81 30.757 38.140 17.829 1.00 29.54 A ATOM 718 C TRP 81 27.449 40.955 13.956 1.00 37.02 A ATOM 719 O TRP 81 27.793 41.347 15.073 1.00 37.28 A ATOM 720 N ARG 82 27.275 41.779 12.932 1.00 39.58 A ATOM 721 H ARG 82 26.983 41.412 12.076 0.00 0.00 A ATOM 722 CA ARG 82 27.477 43.210 13.066 1.00 41.07 A ATOM 723 CB ARG 82 27.180 43.909 11.746 1.00 41.46 A ATOM 724 CG ARG 82 27.506 45.376 11.773 1.00 46.01 A ATOM 725 CD ARG 82 27.003 46.091 10.533 1.00 51.38 A ATOM 726 NE ARG 82 25.544 46.071 10.404 1.00 54.82 A ATOM 727 HE ARG 82 25.199 45.599 9.617 0.00 0.00 A ATOM 728 CZ ARG 82 24.693 46.665 11.240 1.00 55.83 A ATOM 729 NH1 ARG 82 23.385 46.579 11.019 1.00 56.12 A ATOM 730 HH11 ARG 82 23.092 46.044 10.206 0.00 0.00 A ATOM 731 HH12 ARG 82 22.678 46.985 11.590 0.00 0.00 A ATOM 732 NH2 ARG 82 25.145 47.347 12.290 1.00 55.77 A ATOM 733 HH21 ARG 82 26.138 47.451 12.451 0.00 0.00 A ATOM 734 HH22 ARG 82 24.539 47.809 12.936 0.00 0.00 A ATOM 735 C ARG 82 26.526 43.725 14.140 1.00 42.07 A ATOM 736 O ARG 82 26.942 44.382 15.099 1.00 42.32 A ATOM 737 N ARG 83 25.251 43.391 13.996 1.00 40.81 A ATOM 738 H ARG 83 24.982 42.830 13.235 0.00 0.00 A ATOM 739 CA ARG 83 24.257 43.822 14.959 1.00 41.25 A ATOM 740 CB ARG 83 22.875 43.366 14.524 1.00 42.00 A ATOM 741 CG ARG 83 22.560 43.787 13.122 1.00 46.32 A ATOM 742 CD ARG 83 21.083 43.791 12.861 1.00 52.65 A ATOM 743 NE ARG 83 20.831 44.013 11.443 1.00 58.69 A ATOM 744 HE ARG 83 21.636 44.171 10.921 0.00 0.00 A ATOM 745 CZ ARG 83 19.639 43.938 10.857 1.00 61.36 A ATOM 746 NH1 ARG 83 19.538 44.154 9.549 1.00 63.52 A ATOM 747 HH11 ARG 83 20.397 44.342 9.045 0.00 0.00 A ATOM 748 HH12 ARG 83 18.712 44.094 8.978 0.00 0.00 A ATOM 749 NH2 ARG 83 18.554 43.656 11.574 1.00 63.61 A ATOM 750 HH21 ARG 83 18.638 43.508 12.568 0.00 0.00 A ATOM 751 HH22 ARG 83 17.644 43.582 11.160 0.00 0.00 A ATOM 752 C ARG 83 24.564 43.309 16.356 1.00 41.94 A ATOM 753 O ARG 83 24.422 44.040 17.341 1.00 43.82 A ATOM 754 N ILE 84 25.009 42.064 16.445 1.00 40.45 A ATOM 755 H ILE 84 25.112 41.518 15.637 0.00 0.00 A ATOM 756 CA ILE 84 25.318 41.481 17.737 1.00 39.83 A ATOM 757 CB ILE 84 25.708 40.000 17.589 1.00 39.57 A ATOM 758 CG2 ILE 84 26.341 39.478 18.875 1.00 37.70 A ATOM 759 CG1 ILE 84 24.476 39.179 17.209 1.00 37.44 A ATOM 760 CD1 ILE 84 24.808 37.801 16.731 1.00 35.82 A ATOM 761 C ILE 84 26.428 42.265 18.421 1.00 39.86 A ATOM 762 O ILE 84 26.329 42.602 19.605 1.00 39.67 A ATOM 763 N GLN 85 27.474 42.569 17.665 1.00 40.65 A ATOM 764 H GLN 85 27.495 42.270 16.734 0.00 0.00 A ATOM 765 CA GLN 85 28.604 43.321 18.195 1.00 41.60 A ATOM 766 CB GLN 85 29.703 43.446 17.151 1.00 41.42 A ATOM 767 CG GLN 85 30.316 42.120 16.783 1.00 44.05 A ATOM 768 CD GLN 85 31.582 42.266 15.973 1.00 45.05 A ATOM 769 OE1 GLN 85 32.685 42.097 16.495 1.00 46.08 A ATOM 770 NE2 GLN 85 31.435 42.568 14.684 1.00 46.62 A ATOM 771 HE21 GLN 85 30.533 42.677 14.326 0.00 0.00 A ATOM 772 HE22 GLN 85 32.251 42.661 14.153 0.00 0.00 A ATOM 773 C GLN 85 28.166 44.699 18.648 1.00 41.58 A ATOM 774 O GLN 85 28.677 45.221 19.629 1.00 42.37 A ATOM 775 N ALA 86 27.198 45.271 17.943 1.00 42.01 A ATOM 776 H ALA 86 26.836 44.801 17.165 0.00 0.00 A ATOM 777 CA ALA 86 26.680 46.585 18.290 1.00 42.70 A ATOM 778 CB ALA 86 25.736 47.095 17.212 1.00 41.09 A ATOM 779 C ALA 86 25.971 46.521 19.635 1.00 44.14 A ATOM 780 O ALA 86 25.977 47.493 20.380 1.00 48.60 A ATOM 781 N LYS 87 25.348 45.387 19.947 1.00 44.39 A ATOM 782 H LYS 87 25.340 44.643 19.308 0.00 0.00 A ATOM 783 CA LYS 87 24.676 45.239 21.235 1.00 43.10 A ATOM 784 CB LYS 87 23.750 44.017 21.231 1.00 44.41 A ATOM 785 CG LYS 87 22.809 43.918 22.443 1.00 48.05 A ATOM 786 CD LYS 87 21.655 42.928 22.199 1.00 50.44 A ATOM 787 CE LYS 87 20.640 42.873 23.357 1.00 51.41 A ATOM 788 NZ LYS 87 20.871 41.761 24.340 1.00 51.41 A ATOM 789 HZ1 LYS 87 20.144 41.811 25.101 0.00 0.00 A ATOM 790 HZ2 LYS 87 21.801 41.751 24.801 0.00 0.00 A ATOM 791 HZ3 LYS 87 20.727 40.855 23.864 0.00 0.00 A ATOM 792 C LYS 87 25.754 45.101 22.311 1.00 42.73 A ATOM 793 O LYS 87 25.449 44.989 23.491 1.00 44.30 A ATOM 794 N GLY 88 27.015 45.063 21.885 1.00 42.41 A ATOM 795 H GLY 88 27.235 45.082 20.940 0.00 0.00 A ATOM 796 CA GLY 88 28.125 44.967 22.812 1.00 42.05 A ATOM 797 C GLY 88 28.793 43.621 23.045 1.00 44.25 A ATOM 798 O GLY 88 29.630 43.509 23.944 1.00 47.95 A ATOM 799 N TYR 89 28.497 42.604 22.245 1.00 43.51 A ATOM 800 H TYR 89 27.894 42.730 21.485 0.00 0.00 A ATOM 801 CA TYR 89 29.121 41.306 22.489 1.00 41.00 A ATOM 802 CB TYR 89 28.114 40.182 22.280 1.00 39.04 A ATOM 803 CG TYR 89 26.854 40.335 23.077 1.00 37.49 A ATOM 804 CD1 TYR 89 25.771 41.029 22.556 1.00 39.33 A ATOM 805 CE1 TYR 89 24.590 41.150 23.263 1.00 40.48 A ATOM 806 CD2 TYR 89 26.728 39.765 24.337 1.00 37.34 A ATOM 807 CE2 TYR 89 25.544 39.878 25.059 1.00 38.70 A ATOM 808 CZ TYR 89 24.477 40.573 24.511 1.00 40.58 A ATOM 809 OH TYR 89 23.281 40.701 25.191 1.00 45.02 A ATOM 810 HH TYR 89 23.385 40.308 26.066 0.00 0.00 A ATOM 811 C TYR 89 30.340 41.023 21.637 1.00 41.02 A ATOM 812 O TYR 89 30.546 41.654 20.604 1.00 42.02 A ATOM 813 N THR 90 31.169 40.098 22.113 1.00 41.35 A ATOM 814 H THR 90 30.979 39.686 22.983 0.00 0.00 A ATOM 815 CA THR 90 32.354 39.641 21.389 1.00 41.59 A ATOM 816 CB THR 90 33.684 40.062 22.067 1.00 43.37 A ATOM 817 OG1 THR 90 33.650 39.764 23.468 1.00 47.12 A ATOM 818 HG1 THR 90 32.963 40.305 23.875 0.00 0.00 A ATOM 819 CG2 THR 90 33.924 41.539 21.878 1.00 44.59 A ATOM 820 C THR 90 32.229 38.116 21.348 1.00 39.90 A ATOM 821 O THR 90 31.531 37.526 22.176 1.00 39.71 A ATOM 822 N LEU 91 32.869 37.476 20.380 1.00 37.78 A ATOM 823 H LEU 91 33.441 37.962 19.746 0.00 0.00 A ATOM 824 CA LEU 91 32.759 36.034 20.266 1.00 35.62 A ATOM 825 CB LEU 91 33.215 35.569 18.886 1.00 32.64 A ATOM 826 CG LEU 91 32.857 34.125 18.573 1.00 28.76 A ATOM 827 CD1 LEU 91 31.371 34.029 18.296 1.00 28.90 A ATOM 828 CD2 LEU 91 33.630 33.668 17.375 1.00 31.91 A ATOM 829 C LEU 91 33.535 35.268 21.318 1.00 36.43 A ATOM 830 O LEU 91 34.647 35.647 21.680 1.00 38.55 A ATOM 831 N GLY 92 32.914 34.212 21.834 1.00 36.81 A ATOM 832 H GLY 92 31.993 34.020 21.571 0.00 0.00 A ATOM 833 CA GLY 92 33.561 33.342 22.802 1.00 34.57 A ATOM 834 C GLY 92 34.056 32.198 21.939 1.00 33.87 A ATOM 835 O GLY 92 35.239 32.071 21.683 1.00 35.45 A ATOM 836 N ASN 93 33.129 31.388 21.449 1.00 32.44 A ATOM 837 H ASN 93 32.185 31.542 21.671 0.00 0.00 A ATOM 838 CA ASN 93 33.451 30.282 20.557 1.00 29.69 A ATOM 839 CB ASN 93 34.303 29.223 21.254 1.00 28.93 A ATOM 840 CG ASN 93 33.483 28.236 22.042 1.00 29.29 A ATOM 841 OD1 ASN 93 33.413 27.058 21.696 1.00 28.88 A ATOM 842 ND2 ASN 93 32.876 28.700 23.118 1.00 28.94 A ATOM 843 HD21 ASN 93 33.048 29.633 23.365 0.00 0.00 A ATOM 844 HD22 ASN 93 32.257 28.128 23.594 0.00 0.00 A ATOM 845 C ASN 93 32.124 29.704 20.084 1.00 29.73 A ATOM 846 O ASN 93 31.083 29.972 20.689 1.00 31.43 A ATOM 847 N VAL 94 32.142 29.012 18.953 1.00 29.13 A ATOM 848 H VAL 94 32.990 28.876 18.473 0.00 0.00 A ATOM 849 CA VAL 94 30.937 28.401 18.402 1.00 27.17 A ATOM 850 CB VAL 94 30.444 29.127 17.135 1.00 28.71 A ATOM 851 CG1 VAL 94 30.221 30.607 17.422 1.00 28.69 A ATOM 852 CG2 VAL 94 31.424 28.918 15.983 1.00 28.08 A ATOM 853 C VAL 94 31.236 26.956 18.027 1.00 26.74 A ATOM 854 O VAL 94 32.388 26.607 17.726 1.00 26.11 A ATOM 855 N ASP 95 30.202 26.124 18.046 1.00 24.82 A ATOM 856 H ASP 95 29.307 26.441 18.295 0.00 0.00 A ATOM 857 CA ASP 95 30.350 24.724 17.703 1.00 23.46 A ATOM 858 CB ASP 95 30.381 23.870 18.961 1.00 24.23 A ATOM 859 CG ASP 95 30.768 22.432 18.675 1.00 27.86 A ATOM 860 OD1 ASP 95 30.486 21.558 19.515 1.00 25.98 A ATOM 861 OD2 ASP 95 31.341 22.148 17.601 1.00 27.12 A ATOM 862 C ASP 95 29.155 24.362 16.861 1.00 24.06 A ATOM 863 O ASP 95 28.022 24.665 17.236 1.00 27.82 A ATOM 864 N VAL 96 29.406 23.733 15.718 1.00 23.79 A ATOM 865 H VAL 96 30.338 23.508 15.514 0.00 0.00 A ATOM 866 CA VAL 96 28.352 23.352 14.784 1.00 22.02 A ATOM 867 CB VAL 96 28.545 24.098 13.437 1.00 23.61 A ATOM 868 CG1 VAL 96 27.485 23.695 12.426 1.00 21.94 A ATOM 869 CG2 VAL 96 28.503 25.603 13.665 1.00 23.55 A ATOM 870 C VAL 96 28.317 21.845 14.549 1.00 21.82 A ATOM 871 O VAL 96 29.359 21.189 14.496 1.00 23.75 A ATOM 872 N THR 97 27.117 21.290 14.431 1.00 21.11 A ATOM 873 H THR 97 26.321 21.849 14.463 0.00 0.00 A ATOM 874 CA THR 97 26.948 19.863 14.200 1.00 22.07 A ATOM 875 CB THR 97 26.293 19.179 15.407 1.00 24.54 A ATOM 876 OG1 THR 97 27.038 19.487 16.595 1.00 29.07 A ATOM 877 HG1 THR 97 27.764 18.857 16.515 0.00 0.00 A ATOM 878 CG2 THR 97 26.256 17.668 15.215 1.00 20.95 A ATOM 879 C THR 97 26.021 19.686 13.013 1.00 24.03 A ATOM 880 O THR 97 24.836 20.013 13.111 1.00 24.95 A ATOM 881 N ILE 98 26.575 19.245 11.884 1.00 24.06 A ATOM 882 H ILE 98 27.529 19.057 11.868 0.00 0.00 A ATOM 883 CA ILE 98 25.809 18.998 10.659 1.00 25.64 A ATOM 884 CB ILE 98 26.687 19.161 9.419 1.00 26.46 A ATOM 885 CG2 ILE 98 25.886 18.879 8.155 1.00 24.22 A ATOM 886 CG1 ILE 98 27.266 20.574 9.391 1.00 27.56 A ATOM 887 CD1 ILE 98 28.417 20.727 8.445 1.00 27.49 A ATOM 888 C ILE 98 25.280 17.566 10.710 1.00 26.81 A ATOM 889 O ILE 98 26.029 16.619 10.966 1.00 30.64 A ATOM 890 N ILE 99 23.990 17.404 10.485 1.00 25.35 A ATOM 891 H ILE 99 23.429 18.168 10.235 0.00 0.00 A ATOM 892 CA ILE 99 23.381 16.090 10.556 1.00 24.37 A ATOM 893 CB ILE 99 22.165 16.123 11.510 1.00 23.31 A ATOM 894 CG2 ILE 99 21.538 14.762 11.632 1.00 23.17 A ATOM 895 CG1 ILE 99 22.614 16.589 12.898 1.00 23.59 A ATOM 896 CD1 ILE 99 21.512 17.147 13.748 1.00 19.94 A ATOM 897 C ILE 99 22.968 15.718 9.150 1.00 25.25 A ATOM 898 O ILE 99 21.964 16.213 8.637 1.00 24.57 A ATOM 899 N ALA 100 23.773 14.875 8.515 1.00 26.25 A ATOM 900 H ALA 100 24.565 14.515 8.976 0.00 0.00 A ATOM 901 CA ALA 100 23.509 14.447 7.152 1.00 26.65 A ATOM 902 CB ALA 100 24.119 15.436 6.183 1.00 25.30 A ATOM 903 C ALA 100 24.051 13.049 6.870 1.00 29.75 A ATOM 904 O ALA 100 25.130 12.674 7.339 1.00 30.24 A ATOM 905 N GLN 101 23.274 12.273 6.121 1.00 30.65 A ATOM 906 H GLN 101 22.416 12.637 5.816 0.00 0.00 A ATOM 907 CA GLN 101 23.661 10.922 5.731 1.00 30.21 A ATOM 908 CB GLN 101 22.438 10.203 5.140 1.00 31.90 A ATOM 909 CG GLN 101 22.545 8.685 5.058 1.00 32.46 A ATOM 910 CD GLN 101 22.794 8.035 6.409 1.00 34.14 A ATOM 911 OE1 GLN 101 23.588 7.104 6.518 1.00 36.30 A ATOM 912 NE2 GLN 101 22.118 8.524 7.445 1.00 34.90 A ATOM 913 HE21 GLN 101 21.465 9.237 7.278 0.00 0.00 A ATOM 914 HE22 GLN 101 22.328 8.161 8.325 0.00 0.00 A ATOM 915 C GLN 101 24.761 11.073 4.672 1.00 30.27 A ATOM 916 O GLN 101 25.759 10.335 4.650 1.00 32.28 A ATOM 917 N ALA 102 24.564 12.059 3.805 1.00 28.45 A ATOM 918 H ALA 102 23.768 12.629 3.880 0.00 0.00 A ATOM 919 CA ALA 102 25.491 12.383 2.732 1.00 27.28 A ATOM 920 CB ALA 102 25.299 11.431 1.578 1.00 24.64 A ATOM 921 C ALA 102 25.137 13.802 2.311 1.00 27.53 A ATOM 922 O ALA 102 23.997 14.233 2.488 1.00 28.45 A ATOM 923 N PRO 103 26.077 14.528 1.689 1.00 28.94 A ATOM 924 CD PRO 103 25.767 15.838 1.074 1.00 27.65 A ATOM 925 CA PRO 103 27.440 14.089 1.364 1.00 27.92 A ATOM 926 CB PRO 103 27.858 15.084 0.287 1.00 27.03 A ATOM 927 CG PRO 103 27.110 16.348 0.674 1.00 26.85 A ATOM 928 C PRO 103 28.376 14.092 2.572 1.00 29.67 A ATOM 929 O PRO 103 27.957 14.400 3.686 1.00 32.19 A ATOM 930 N LYS 104 29.619 13.674 2.372 1.00 30.26 A ATOM 931 H LYS 104 29.889 13.388 1.476 0.00 0.00 A ATOM 932 CA LYS 104 30.600 13.647 3.451 1.00 30.53 A ATOM 933 CB LYS 104 31.806 12.811 3.028 1.00 33.62 A ATOM 934 CG LYS 104 32.536 12.137 4.173 1.00 40.28 A ATOM 935 CD LYS 104 31.664 11.063 4.806 1.00 46.67 A ATOM 936 CE LYS 104 32.281 10.471 6.080 1.00 51.22 A ATOM 937 NZ LYS 104 31.291 9.581 6.794 1.00 54.74 A ATOM 938 HZ1 LYS 104 31.000 8.822 6.145 0.00 0.00 A ATOM 939 HZ2 LYS 104 30.405 10.108 6.961 0.00 0.00 A ATOM 940 HZ3 LYS 104 31.671 9.183 7.674 0.00 0.00 A ATOM 941 C LYS 104 31.027 15.093 3.710 1.00 31.13 A ATOM 942 O LYS 104 31.450 15.796 2.795 1.00 31.65 A ATOM 943 N MET 105 30.928 15.539 4.954 1.00 30.78 A ATOM 944 H MET 105 30.560 14.950 5.633 0.00 0.00 A ATOM 945 CA MET 105 31.276 16.908 5.289 1.00 28.60 A ATOM 946 CB MET 105 30.381 17.417 6.414 1.00 27.58 A ATOM 947 CG MET 105 28.911 17.337 6.123 1.00 27.10 A ATOM 948 SD MET 105 28.465 18.378 4.738 1.00 29.30 A ATOM 949 CE MET 105 26.749 17.915 4.476 1.00 23.71 A ATOM 950 C MET 105 32.711 17.090 5.716 1.00 29.67 A ATOM 951 O MET 105 33.303 18.133 5.468 1.00 31.16 A ATOM 952 N LEU 106 33.280 16.066 6.334 1.00 31.18 A ATOM 953 H LEU 106 32.773 15.245 6.422 0.00 0.00 A ATOM 954 CA LEU 106 34.642 16.139 6.866 1.00 32.29 A ATOM 955 CB LEU 106 35.122 14.751 7.321 1.00 34.54 A ATOM 956 CG LEU 106 36.423 14.705 8.141 1.00 36.02 A ATOM 957 CD1 LEU 106 36.341 15.605 9.371 1.00 36.26 A ATOM 958 CD2 LEU 106 36.701 13.284 8.557 1.00 37.24 A ATOM 959 C LEU 106 35.725 16.840 6.041 1.00 31.14 A ATOM 960 O LEU 106 36.439 17.700 6.551 1.00 32.97 A ATOM 961 N PRO 107 35.870 16.485 4.765 1.00 29.97 A ATOM 962 CD PRO 107 35.222 15.406 4.003 1.00 29.86 A ATOM 963 CA PRO 107 36.904 17.145 3.964 1.00 30.08 A ATOM 964 CB PRO 107 36.880 16.344 2.663 1.00 29.81 A ATOM 965 CG PRO 107 35.471 15.831 2.594 1.00 28.63 A ATOM 966 C PRO 107 36.672 18.630 3.711 1.00 29.61 A ATOM 967 O PRO 107 37.590 19.361 3.330 1.00 31.63 A ATOM 968 N HIS 108 35.444 19.075 3.917 1.00 29.45 A ATOM 969 H HIS 108 34.766 18.465 4.273 0.00 0.00 A ATOM 970 CA HIS 108 35.085 20.468 3.685 1.00 28.69 A ATOM 971 CB HIS 108 33.712 20.512 3.039 1.00 28.22 A ATOM 972 CG HIS 108 33.606 19.661 1.820 1.00 27.30 A ATOM 973 CD2 HIS 108 33.047 18.446 1.630 1.00 26.75 A ATOM 974 ND1 HIS 108 34.150 20.029 0.608 1.00 28.84 A ATOM 975 HD1 HIS 108 34.564 20.895 0.404 0.00 0.00 A ATOM 976 CE1 HIS 108 33.930 19.073 −0.279 1.00 27.04 A ATOM 977 NE2 HIS 108 33.262 18.102 0.318 1.00 30.85 A ATOM 978 HE2 HIS 108 32.935 17.272 −0.106 0.00 0.00 A ATOM 979 C HIS 108 35.083 21.321 4.944 1.00 29.30 A ATOM 980 O HIS 108 35.004 22.551 4.887 1.00 30.33 A ATOM 981 N ILE 109 35.195 20.674 6.089 1.00 29.22 A ATOM 982 H ILE 109 35.302 19.699 6.100 0.00 0.00 A ATOM 983 CA ILE 109 35.176 21.394 7.338 1.00 28.21 A ATOM 984 CB ILE 109 35.036 20.402 8.496 1.00 26.19 A ATOM 985 CG2 ILE 109 35.447 21.037 9.813 1.00 23.27 A ATOM 986 CG1 ILE 109 33.582 19.893 8.481 1.00 25.41 A ATOM 987 CD1 ILE 109 33.294 18.679 9.316 1.00 22.28 A ATOM 988 C ILE 109 36.260 22.470 7.513 1.00 29.56 A ATOM 989 O ILE 109 35.956 23.576 7.959 1.00 32.98 A ATOM 990 N PRO 110 37.523 22.190 7.132 1.00 29.83 A ATOM 991 CD PRO 110 38.070 20.887 6.701 1.00 30.02 A ATOM 992 CA PRO 110 38.598 23.191 7.266 1.00 28.97 A ATOM 993 CB PRO 110 39.770 22.510 6.578 1.00 28.55 A ATOM 994 CG PRO 110 39.553 21.063 6.913 1.00 28.58 A ATOM 995 C PRO 110 38.258 24.516 6.568 1.00 29.16 A ATOM 996 O PRO 110 38.448 25.600 7.131 1.00 28.85 A ATOM 997 N GLN 111 37.751 24.418 5.340 1.00 29.71 A ATOM 998 H GLN 111 37.631 23.530 4.946 0.00 0.00 A ATOM 999 CA GLN 111 37.367 25.598 4.572 1.00 29.62 A ATOM 1000 CB GLN 111 37.061 25.231 3.124 1.00 27.80 A ATOM 1001 CG GLN 111 36.829 26.425 2.215 1.00 27.44 A ATOM 1002 CD GLN 111 37.976 27.408 2.232 1.00 28.40 A ATOM 1003 OE1 GLN 111 37.772 28.603 2.394 1.00 33.05 A ATOM 1004 NE2 GLN 111 39.188 26.911 2.073 1.00 27.65 A ATOM 1005 HE21 GLN 111 39.237 25.944 1.965 0.00 0.00 A ATOM 1006 HE22 GLN 111 39.947 27.539 2.085 0.00 0.00 A ATOM 1007 C GLN 111 36.167 26.279 5.220 1.00 30.70 A ATOM 1008 O GLN 111 36.083 27.508 5.226 1.00 32.19 A ATOM 1009 N MET 112 35.235 25.488 5.753 1.00 30.56 A ATOM 1010 H MET 112 35.308 24.515 5.671 0.00 0.00 A ATOM 1011 CA MET 112 34.073 26.048 6.440 1.00 28.68 A ATOM 1012 CB MET 112 33.182 24.953 7.008 1.00 25.74 A ATOM 1013 CG MET 112 32.295 24.285 6.012 1.00 24.06 A ATOM 1014 SD MET 112 31.278 23.056 6.809 1.00 25.13 A ATOM 1015 CE MET 112 31.057 21.944 5.476 1.00 22.48 A ATOM 1016 C MET 112 34.600 26.879 7.601 1.00 29.74 A ATOM 1017 O MET 112 34.211 28.036 7.774 1.00 32.59 A ATOM 1018 N ARG 113 35.533 26.313 8.362 1.00 28.20 A ATOM 1019 H ARG 113 35.841 25.417 8.136 0.00 0.00 A ATOM 1020 CA ARG 113 36.097 27.016 9.508 1.00 27.51 A ATOM 1021 CB ARG 113 37.079 26.129 10.251 1.00 25.96 A ATOM 1022 CG ARG 113 36.420 24.948 10.908 1.00 26.78 A ATOM 1023 CD ARG 113 37.437 24.099 11.610 1.00 27.65 A ATOM 1024 NE ARG 113 37.888 24.712 12.850 1.00 29.67 A ATOM 1025 HE ARG 113 37.257 25.329 13.295 0.00 0.00 A ATOM 1026 CZ ARG 113 39.071 24.484 13.406 1.00 29.03 A ATOM 1027 NH1 ARG 113 39.391 25.075 14.553 1.00 29.15 A ATOM 1028 HH11 ARG 113 38.716 25.702 14.978 0.00 0.00 A ATOM 1029 HH12 ARG 113 40.242 24.942 15.069 0.00 0.00 A ATOM 1030 NH2 ARG 113 39.949 23.707 12.783 1.00 30.87 A ATOM 1031 HH21 ARG 113 39.714 23.303 11.899 0.00 0.00 A ATOM 1032 HH22 ARG 113 40.844 23.520 13.187 0.00 0.00 A ATOM 1033 C ARG 113 36.769 28.309 9.099 1.00 28.55 A ATOM 1034 O ARG 113 36.681 29.310 9.805 1.00 30.43 A ATOM 1035 N VAL 114 37.433 28.287 7.951 1.00 27.89 A ATOM 1036 H VAL 114 37.479 27.449 7.445 0.00 0.00 A ATOM 1037 CA VAL 114 38.107 29.463 7.438 1.00 25.46 A ATOM 1038 CB VAL 114 38.859 29.128 6.150 1.00 25.17 A ATOM 1039 CG1 VAL 114 39.298 30.393 5.455 1.00 21.86 A ATOM 1040 CG2 VAL 114 40.049 28.238 6.465 1.00 21.55 A ATOM 1041 C VAL 114 37.100 30.568 7.161 1.00 27.81 A ATOM 1042 O VAL 114 37.268 31.708 7.611 1.00 29.66 A ATOM 1043 N PHE 115 36.037 30.215 6.447 1.00 27.62 A ATOM 1044 H PHE 115 35.952 29.285 6.140 0.00 0.00 A ATOM 1045 CA PHE 115 34.991 31.165 6.105 1.00 27.99 A ATOM 1046 CB PHE 115 33.941 30.490 5.233 1.00 26.10 A ATOM 1047 CG PHE 115 34.356 30.306 3.804 1.00 26.22 A ATOM 1048 CD1 PHE 115 33.760 29.322 3.019 1.00 26.25 A ATOM 1049 CD2 PHE 115 35.279 31.160 3.213 1.00 25.63 A ATOM 1050 CE1 PHE 115 34.069 29.198 1.664 1.00 25.44 A ATOM 1051 CE2 PHE 115 35.590 31.040 1.860 1.00 27.36 A ATOM 1052 CZ PHE 115 34.980 30.056 1.086 1.00 25.73 A ATOM 1053 C PHE 115 34.322 31.752 7.341 1.00 29.79 A ATOM 1054 O PHE 115 34.224 32.969 7.477 1.00 32.99 A ATOM 1055 N ILE 116 33.877 30.883 8.245 1.00 30.43 A ATOM 1056 H ILE 116 34.001 29.927 8.068 0.00 0.00 A ATOM 1057 CA ILE 116 33.202 31.304 9.473 1.00 29.53 A ATOM 1058 CB ILE 116 32.685 30.075 10.290 1.00 29.75 A ATOM 1059 CG2 ILE 116 32.059 30.529 11.616 1.00 29.66 A ATOM 1060 CG1 ILE 116 31.650 29.298 9.466 1.00 28.02 A ATOM 1061 CD1 ILE 116 31.248 27.954 10.040 1.00 25.69 A ATOM 1062 C ILE 116 34.094 32.176 10.347 1.00 29.27 A ATOM 1063 O ILE 116 33.653 33.209 10.844 1.00 30.15 A ATOM 1064 N ALA 117 35.347 31.771 10.525 1.00 29.28 A ATOM 1065 H ALA 117 35.659 30.943 10.106 0.00 0.00 A ATOM 1066 CA ALA 117 36.288 32.535 11.341 1.00 29.60 A ATOM 1067 CB ALA 117 37.629 31.817 11.424 1.00 28.13 A ATOM 1068 C ALA 117 36.455 33.927 10.741 1.00 31.57 A ATOM 1069 O ALA 117 36.570 34.915 11.459 1.00 33.05 A ATOM 1070 N GLU 118 36.453 34.008 9.417 1.00 33.56 A ATOM 1071 H GLU 118 36.403 33.194 8.871 0.00 0.00 A ATOM 1072 CA GLU 118 36.565 35.293 8.747 1.00 34.27 A ATOM 1073 CB GLU 118 36.718 35.116 7.253 1.00 37.70 A ATOM 1074 CG GLU 118 38.110 34.785 6.808 1.00 46.36 A ATOM 1075 CD GLU 118 38.209 34.740 5.298 1.00 53.12 A ATOM 1076 OE1 GLU 118 39.250 34.244 4.806 1.00 55.78 A ATOM 1077 OE2 GLU 118 37.246 35.193 4.607 1.00 53.25 A ATOM 1078 C GLU 118 35.321 36.113 8.987 1.00 33.52 A ATOM 1079 O GLU 118 35.406 37.259 9.407 1.00 33.80 A ATOM 1080 N ASP 119 34.163 35.524 8.710 1.00 33.13 A ATOM 1081 H ASP 119 34.142 34.613 8.361 0.00 0.00 A ATOM 1082 CA ASP 119 32.896 36.215 8.890 1.00 32.45 A ATOM 1083 CB ASP 119 31.731 35.325 8.467 1.00 31.59 A ATOM 1084 CG ASP 119 31.714 35.049 6.979 1.00 33.03 A ATOM 1085 OD1 ASP 119 30.989 34.126 6.568 1.00 34.45 A ATOM 1086 OD2 ASP 119 32.411 35.743 6.206 1.00 33.73 A ATOM 1087 C ASP 119 32.683 36.723 10.311 1.00 32.57 A ATOM 1088 O ASP 119 32.143 37.812 10.498 1.00 34.32 A ATOM 1089 N LEU 120 33.130 35.954 11.304 1.00 31.94 A ATOM 1090 H LEU 120 33.554 35.103 11.072 0.00 0.00 A ATOM 1091 CA LEU 120 32.969 36.330 12.710 1.00 31.05 A ATOM 1092 CB LEU 120 32.753 35.090 13.584 1.00 26.23 A ATOM 1093 CG LEU 120 31.541 34.234 13.214 1.00 24.54 A ATOM 1094 CD1 LEU 120 31.402 33.091 14.197 1.00 22.21 A ATOM 1095 CD2 LEU 120 30.291 35.094 13.205 1.00 19.98 A ATOM 1096 C LEU 120 34.154 37.123 13.233 1.00 32.71 A ATOM 1097 O LEU 120 34.180 37.537 14.399 1.00 34.84 A ATOM 1098 N GLY 121 35.151 37.302 12.378 1.00 33.55 A ATOM 1099 H GLY 121 35.107 36.918 11.478 0.00 0.00 A ATOM 1100 CA GLY 121 36.336 38.048 12.754 1.00 34.58 A ATOM 1101 C GLY 121 37.126 37.430 13.886 1.00 35.65 A ATOM 1102 O GLY 121 37.713 38.153 14.692 1.00 39.09 A ATOM 1103 N CYS 122 37.199 36.104 13.925 1.00 36.09 A ATOM 1104 H CYS 122 36.809 35.560 13.215 0.00 0.00 A ATOM 1105 CA CYS 122 37.919 35.429 14.999 1.00 36.68 A ATOM 1106 CB CYS 122 36.927 34.664 15.882 1.00 34.82 A ATOM 1107 SG CYS 122 36.048 33.314 15.043 1.00 31.16 A ATOM 1108 C CYS 122 38.999 34.472 14.512 1.00 38.35 A ATOM 1109 O CYS 122 39.282 34.377 13.316 1.00 37.98 A ATOM 1110 N HIS 123 39.631 33.799 15.466 1.00 41.36 A ATOM 1111 H HIS 123 39.352 33.910 16.402 0.00 0.00 A ATOM 1112 CA HIS 123 40.647 32.816 15.158 1.00 45.48 A ATOM 1113 CB HIS 123 41.457 32.466 16.396 1.00 54.49 A ATOM 1114 CG HIS 123 42.176 33.622 17.000 1.00 67.14 A ATOM 1115 CD2 HIS 123 41.838 34.452 18.017 1.00 71.87 A ATOM 1116 ND1 HIS 123 43.424 34.027 16.572 1.00 72.28 A ATOM 1117 HD1 HIS 123 43.941 33.587 15.858 0.00 0.00 A ATOM 1118 CE1 HIS 123 43.823 35.057 17.299 1.00 74.82 A ATOM 1119 NE2 HIS 123 42.879 35.333 18.182 1.00 76.41 A ATOM 1120 HE2 HIS 123 42.909 36.046 18.858 0.00 0.00 A ATOM 1121 C HIS 123 39.887 31.567 14.772 1.00 44.42 A ATOM 1122 O HIS 123 38.792 31.315 15.270 1.00 44.12 A ATOM 1123 N MET 124 40.496 30.747 13.936 1.00 43.48 A ATOM 1124 H MET 124 41.379 30.983 13.577 0.00 0.00 A ATOM 1125 CA MET 124 39.864 29.514 13.526 1.00 42.01 A ATOM 1126 CB MET 124 40.741 28.785 12.514 1.00 42.54 A ATOM 1127 CG MET 124 40.093 28.589 11.174 1.00 45.00 A ATOM 1128 SD MET 124 41.168 27.667 10.083 1.00 51.02 A ATOM 1129 CE MET 124 40.616 25.978 10.354 1.00 49.02 A ATOM 1130 C MET 124 39.655 28.628 14.746 1.00 41.21 A ATOM 1131 O MET 124 38.763 27.788 14.748 1.00 42.45 A ATOM 1132 N ASP 125 40.461 28.814 15.788 1.00 39.83 A ATOM 1133 H ASP 125 41.159 29.498 15.781 0.00 0.00 A ATOM 1134 CA ASP 125 40.326 27.980 16.977 1.00 40.59 A ATOM 1135 CB ASP 125 41.552 28.079 17.891 1.00 47.04 A ATOM 1136 CG ASP 125 41.657 26.887 18.852 1.00 53.30 A ATOM 1137 OD1 ASP 125 41.882 25.748 18.373 1.00 58.69 A ATOM 1138 OD2 ASP 125 41.495 27.062 20.083 1.00 55.37 A ATOM 1139 C ASP 125 39.065 28.275 17.768 1.00 37.95 A ATOM 1140 O ASP 125 38.680 27.511 18.651 1.00 36.98 A ATOM 1141 N ASP 126 38.407 29.375 17.444 1.00 35.17 A ATOM 1142 H ASP 126 38.731 29.987 16.755 0.00 0.00 A ATOM 1143 CA ASP 126 37.188 29.724 18.139 1.00 34.06 A ATOM 1144 CB ASP 126 37.083 31.246 18.292 1.00 35.68 A ATOM 1145 CG ASP 126 38.160 31.816 19.212 1.00 40.48 A ATOM 1146 OD1 ASP 126 38.586 32.973 19.002 1.00 47.60 A ATOM 1147 OD2 ASP 126 38.612 31.104 20.140 1.00 44.86 A ATOM 1148 C ASP 126 35.991 29.152 17.393 1.00 32.58 A ATOM 1149 O ASP 126 34.847 29.337 17.801 1.00 34.85 A ATOM 1150 N VAL 127 36.260 28.386 16.343 1.00 28.49 A ATOM 1151 H VAL 127 37.182 28.195 16.084 0.00 0.00 A ATOM 1152 CA VAL 127 35.205 27.803 15.536 1.00 25.44 A ATOM 1153 CB VAL 127 35.190 28.449 14.158 1.00 24.68 A ATOM 1154 CG1 VAL 127 34.166 27.785 13.276 1.00 25.60 A ATOM 1155 CG2 VAL 127 34.910 29.924 14.283 1.00 22.79 A ATOM 1156 C VAL 127 35.394 26.308 15.345 1.00 26.08 A ATOM 1157 O VAL 127 36.477 25.852 14.989 1.00 25.20 A ATOM 1158 N ASN 128 34.335 25.540 15.564 1.00 27.39 A ATOM 1159 H ASN 128 33.487 25.925 15.881 0.00 0.00 A ATOM 1160 CA ASN 128 34.399 24.092 15.379 1.00 27.13 A ATOM 1161 CB ASN 128 34.446 23.357 16.727 1.00 28.57 A ATOM 1162 CG ASN 128 34.813 21.876 16.582 1.00 30.70 A ATOM 1163 OD1 ASN 128 35.965 21.528 16.298 1.00 29.65 A ATOM 1164 ND2 ASN 128 33.841 21.001 16.794 1.00 31.36 A ATOM 1165 HD21 ASN 128 32.973 21.369 17.042 0.00 0.00 A ATOM 1166 HD22 ASN 128 34.036 20.043 16.701 0.00 0.00 A ATOM 1167 C ASN 128 33.168 23.658 14.597 1.00 26.11 A ATOM 1168 O ASN 128 32.093 24.231 14.764 1.00 26.52 A ATOM 1169 N VAL 129 33.353 22.726 13.668 1.00 24.69 A ATOM 1170 H VAL 129 34.239 22.333 13.517 0.00 0.00 A ATOM 1171 CA VAL 129 32.245 22.195 12.881 1.00 23.70 A ATOM 1172 CB VAL 129 32.248 22.696 11.412 1.00 21.95 A ATOM 1173 CG1 VAL 129 31.081 22.096 10.674 1.00 18.56 A ATOM 1174 CG2 VAL 129 32.177 24.213 11.343 1.00 18.78 A ATOM 1175 C VAL 129 32.425 20.677 12.876 1.00 25.23 A ATOM 1176 O VAL 129 33.558 20.180 12.829 1.00 24.42 A ATOM 1177 N LYS 130 31.332 19.935 12.980 1.00 24.56 A ATOM 1178 H LYS 130 30.443 20.346 13.039 0.00 0.00 A ATOM 1179 CA LYS 130 31.435 18.484 12.953 1.00 25.99 A ATOM 1180 CB LYS 130 31.514 17.909 14.366 1.00 28.08 A ATOM 1181 CG LYS 130 30.219 17.922 15.142 1.00 31.65 A ATOM 1182 CD LYS 130 30.450 17.465 16.574 1.00 31.66 A ATOM 1183 CE LYS 130 31.046 18.568 17.409 1.00 29.76 A ATOM 1184 NZ LYS 130 30.045 19.659 17.570 1.00 27.46 A ATOM 1185 HZ1 LYS 130 30.516 20.384 18.157 0.00 0.00 A ATOM 1186 HZ2 LYS 130 29.234 19.351 18.126 0.00 0.00 A ATOM 1187 HZ3 LYS 130 29.784 20.150 16.699 0.00 0.00 A ATOM 1188 C LYS 130 30.229 17.952 12.216 1.00 26.66 A ATOM 1189 O LYS 130 29.338 18.725 11.859 1.00 28.90 A ATOM 1190 N ALA 131 30.206 16.651 11.955 1.00 26.92 A ATOM 1191 H ALA 131 30.952 16.068 12.246 0.00 0.00 A ATOM 1192 CA ALA 131 29.085 16.049 11.251 1.00 23.86 A ATOM 1193 CB ALA 131 29.385 15.967 9.765 1.00 22.73 A ATOM 1194 C ALA 131 28.783 14.670 11.807 1.00 24.68 A ATOM 1195 O ALA 131 29.600 14.085 12.519 1.00 23.54 A ATOM 1196 N THR 132 27.568 14.201 11.552 1.00 25.97 A ATOM 1197 H THR 132 26.919 14.763 11.067 0.00 0.00 A ATOM 1198 CA THR 132 27.124 12.877 11.967 1.00 26.10 A ATOM 1199 CB THR 132 26.697 12.828 13.452 1.00 27.03 A ATOM 1200 OG1 THR 132 26.503 11.461 13.837 1.00 29.47 A ATOM 1201 HG1 THR 132 25.649 11.058 13.613 0.00 0.00 A ATOM 1202 CG2 THR 132 25.387 13.593 13.684 1.00 24.88 A ATOM 1203 C THR 132 25.933 12.512 11.094 1.00 28.23 A ATOM 1204 O THR 132 25.275 13.390 10.531 1.00 30.55 A ATOM 1205 N THR 133 25.705 11.217 10.916 1.00 29.76 A ATOM 1206 H THR 133 26.260 10.579 11.401 0.00 0.00 A ATOM 1207 CA THR 133 24.570 10.739 10.135 1.00 29.38 A ATOM 1208 CB THR 133 24.924 9.517 9.240 1.00 28.88 A ATOM 1209 OG1 THR 133 25.172 8.375 10.064 1.00 29.30 A ATOM 1210 HG1 THR 133 25.836 8.472 10.766 0.00 0.00 A ATOM 1211 CG2 THR 133 26.143 9.772 8.381 1.00 27.35 A ATOM 1212 C THR 133 23.609 10.226 11.199 1.00 31.22 A ATOM 1213 O THR 133 23.991 10.081 12.369 1.00 29.70 A ATOM 1214 N THR 134 22.364 9.982 10.813 1.00 32.68 A ATOM 1215 H THR 134 22.032 10.207 9.922 0.00 0.00 A ATOM 1216 CA THR 134 21.395 9.431 11.747 1.00 32.99 A ATOM 1217 CB THR 134 20.061 10.172 11.671 1.00 31.58 A ATOM 1218 OG1 THR 134 19.680 10.319 10.300 1.00 33.34 A ATOM 1219 HG1 THR 134 18.723 10.489 10.297 0.00 0.00 A ATOM 1220 CG2 THR 134 20.191 11.545 12.304 1.00 30.28 A ATOM 1221 C THR 134 21.214 7.932 11.437 1.00 34.41 A ATOM 1222 O THR 134 20.147 7.360 11.675 1.00 36.43 A ATOM 1223 N GLU 135 22.267 7.317 10.887 1.00 33.19 A ATOM 1224 H GLU 135 23.108 7.802 10.763 0.00 0.00 A ATOM 1225 CA GLU 135 22.285 5.894 10.539 1.00 33.15 A ATOM 1226 CB GLU 135 22.377 5.049 11.814 1.00 34.19 A ATOM 1227 CG GLU 135 23.484 5.467 12.785 1.00 38.74 A ATOM 1228 CD GLU 135 24.875 5.037 12.356 1.00 42.35 A ATOM 1229 OE1 GLU 135 25.860 5.454 13.003 1.00 45.39 A ATOM 1230 OE2 GLU 135 25.003 4.262 11.393 1.00 45.66 A ATOM 1231 C GLU 135 21.089 5.432 9.691 1.00 32.18 A ATOM 1232 O GLU 135 20.420 4.454 10.019 1.00 31.74 A ATOM 1233 N LYS 136 20.832 6.133 8.594 1.00 31.68 A ATOM 1234 H LYS 136 21.418 6.868 8.369 0.00 0.00 A ATOM 1235 CA LYS 136 19.723 5.813 7.697 1.00 31.84 A ATOM 1236 CB LYS 136 19.848 4.390 7.166 1.00 33.28 A ATOM 1237 CG LYS 136 21.023 4.159 6.241 1.00 36.29 A ATOM 1238 CD LYS 136 20.787 4.772 4.882 1.00 41.84 A ATOM 1239 CE LYS 136 21.892 4.351 3.914 1.00 49.17 A ATOM 1240 NZ LYS 136 21.769 4.980 2.555 1.00 52.87 A ATOM 1241 HZ1 LYS 136 22.554 4.666 1.952 0.00 0.00 A ATOM 1242 HZ2 LYS 136 21.853 6.011 2.678 0.00 0.00 A ATOM 1243 HZ3 LYS 136 20.854 4.750 2.124 0.00 0.00 A ATOM 1244 C LYS 136 18.341 6.012 8.306 1.00 31.20 A ATOM 1245 O LYS 136 17.333 5.819 7.636 1.00 32.88 A ATOM 1246 N LEU 137 18.285 6.398 9.572 1.00 30.53 A ATOM 1247 H LEU 137 19.079 6.564 10.112 0.00 0.00 A ATOM 1248 CA LEU 137 17.009 6.629 10.228 1.00 29.13 A ATOM 1249 CB LEU 137 17.133 6.366 11.737 1.00 28.47 A ATOM 1250 CG LEU 137 17.540 4.959 12.179 1.00 25.54 A ATOM 1251 CD1 LEU 137 17.474 4.821 13.672 1.00 24.54 A ATOM 1252 CD2 LEU 137 16.594 3.984 11.558 1.00 27.70 A ATOM 1253 C LEU 137 16.566 8.073 9.991 1.00 29.76 A ATOM 1254 O LEU 137 17.403 8.974 9.870 1.00 32.16 A ATOM 1255 N GLY 138 15.260 8.285 9.858 1.00 28.38 A ATOM 1256 H GLY 138 14.676 7.503 9.868 0.00 0.00 A ATOM 1257 CA GLY 138 14.732 9.630 9.680 1.00 28.53 A ATOM 1258 C GLY 138 14.825 10.309 8.324 1.00 29.85 A ATOM 1259 O GLY 138 15.353 9.735 7.368 1.00 31.86 A ATOM 1260 N PHE 139 14.310 11.542 8.244 1.00 28.29 A ATOM 1261 H PHE 139 13.940 11.963 9.044 0.00 0.00 A ATOM 1262 CA PHE 139 14.325 12.298 6.999 1.00 27.69 A ATOM 1263 CB PHE 139 13.487 13.581 7.091 1.00 25.35 A ATOM 1264 CG PHE 139 14.103 14.690 7.911 1.00 27.13 A ATOM 1265 CD1 PHE 139 14.999 15.588 7.338 1.00 28.41 A ATOM 1266 CD2 PHE 139 13.722 14.896 9.234 1.00 25.58 A ATOM 1267 CE1 PHE 139 15.501 16.671 8.068 1.00 26.59 A ATOM 1268 CE2 PHE 139 14.220 15.984 9.972 1.00 22.77 A ATOM 1269 CZ PHE 139 15.109 16.867 9.383 1.00 24.67 A ATOM 1270 C PHE 139 15.744 12.570 6.538 1.00 27.84 A ATOM 1271 O PHE 139 15.989 12.739 5.351 1.00 30.40 A ATOM 1272 N THR 140 16.674 12.608 7.483 1.00 27.65 A ATOM 1273 H THR 140 16.457 12.516 8.431 0.00 0.00 A ATOM 1274 CA THR 140 18.087 12.811 7.171 1.00 29.27 A ATOM 1275 CB THR 140 18.879 13.272 8.423 1.00 26.16 A ATOM 1276 OG1 THR 140 18.343 12.611 9.580 1.00 32.68 A ATOM 1277 HG1 THR 140 18.814 12.953 10.351 0.00 0.00 A ATOM 1278 CG2 THR 140 18.772 14.777 8.613 1.00 21.89 A ATOM 1279 C THR 140 18.644 11.461 6.684 1.00 30.26 A ATOM 1280 O THR 140 19.348 11.398 5.673 1.00 32.42 A ATOM 1281 N GLY 141 18.307 10.389 7.404 1.00 30.28 A ATOM 1282 H GLY 141 17.752 10.488 8.205 0.00 0.00 A ATOM 1283 CA GLY 141 18.765 9.057 7.058 1.00 27.95 A ATOM 1284 C GLY 141 18.222 8.592 5.724 1.00 29.44 A ATOM 1285 O GLY 141 18.869 7.804 5.026 1.00 29.86 A ATOM 1286 N ARG 142 17.034 9.074 5.370 1.00 28.14 A ATOM 1287 H ARG 142 16.568 9.669 5.982 0.00 0.00 A ATOM 1288 CA ARG 142 16.418 8.720 4.103 1.00 27.36 A ATOM 1289 CB ARG 142 14.905 8.726 4.215 1.00 24.98 A ATOM 1290 CG ARG 142 14.387 7.641 5.131 1.00 27.95 A ATOM 1291 CD ARG 142 12.895 7.476 4.969 1.00 29.21 A ATOM 1292 NE ARG 142 12.250 8.757 5.160 1.00 29.78 A ATOM 1293 HE ARG 142 12.132 9.251 4.334 0.00 0.00 A ATOM 1294 CZ ARG 142 11.844 9.212 6.338 1.00 31.15 A ATOM 1295 NH1 ARG 142 11.287 10.412 6.420 1.00 30.24 A ATOM 1296 HH11 ARG 142 11.214 10.952 5.556 0.00 0.00 A ATOM 1297 HH12 ARG 142 10.948 10.850 7.237 0.00 0.00 A ATOM 1298 NH2 ARG 142 11.968 8.448 7.420 1.00 30.66 A ATOM 1299 HH21 ARG 142 12.364 7.522 7.323 0.00 0.00 A ATOM 1300 HH22 ARG 142 11.668 8.718 8.324 0.00 0.00 A ATOM 1301 C ARG 142 16.875 9.656 2.994 1.00 29.02 A ATOM 1302 O ARG 142 16.433 9.552 1.854 1.00 32.70 A ATOM 1303 N GLY 143 17.763 10.578 3.330 1.00 28.13 A ATOM 1304 H GLY 143 18.087 10.657 4.250 0.00 0.00 A ATOM 1305 CA GLY 143 18.276 11.490 2.339 1.00 24.87 A ATOM 1306 C GLY 143 17.283 12.521 1.868 1.00 26.21 A ATOM 1307 O GLY 143 17.435 13.040 0.767 1.00 29.77 A ATOM 1308 N GLU 144 16.294 12.844 2.691 1.00 25.32 A ATOM 1309 H GLU 144 16.219 12.395 3.551 0.00 0.00 A ATOM 1310 CA GLU 144 15.295 13.839 2.326 1.00 23.67 A ATOM 1311 CB GLU 144 14.001 13.573 3.069 1.00 23.43 A ATOM 1312 CG GLU 144 13.402 12.234 2.709 1.00 26.15 A ATOM 1313 CD GLU 144 12.232 11.840 3.581 1.00 30.70 A ATOM 1314 OE1 GLU 144 11.706 10.728 3.372 1.00 31.13 A ATOM 1315 OE2 GLU 144 11.824 12.623 4.473 1.00 32.72 A ATOM 1316 C GLU 144 15.764 15.257 2.592 1.00 24.68 A ATOM 1317 O GLU 144 15.230 16.208 2.027 1.00 26.50 A ATOM 1318 N GLY 145 16.768 15.413 3.441 1.00 23.89 A ATOM 1319 H GLY 145 17.192 14.650 3.890 0.00 0.00 A ATOM 1320 CA GLY 145 17.254 16.745 3.730 1.00 24.63 A ATOM 1321 C GLY 145 18.433 16.725 4.673 1.00 26.68 A ATOM 1322 O GLY 145 18.916 15.654 5.042 1.00 29.22 A ATOM 1323 N ILE 146 18.912 17.908 5.043 1.00 26.69 A ATOM 1324 H ILE 146 18.474 18.726 4.720 0.00 0.00 A ATOM 1325 CA ILE 146 20.043 18.043 5.955 1.00 26.50 A ATOM 1326 CB ILE 146 21.264 18.733 5.275 1.00 25.26 A ATOM 1327 CG2 ILE 146 22.370 18.969 6.276 1.00 27.32 A ATOM 1328 CG1 ILE 146 21.823 17.858 4.159 1.00 25.91 A ATOM 1329 CD1 ILE 146 23.050 18.446 3.487 1.00 26.47 A ATOM 1330 C ILE 146 19.573 18.903 7.118 1.00 26.22 A ATOM 1331 O ILE 146 18.806 19.846 6.933 1.00 27.98 A ATOM 1332 N ALA 147 19.992 18.549 8.320 1.00 25.37 A ATOM 1333 H ALA 147 20.605 17.786 8.415 0.00 0.00 A ATOM 1334 CA ALA 147 19.625 19.301 9.502 1.00 23.69 A ATOM 1335 CB ALA 147 18.970 18.386 10.505 1.00 21.96 A ATOM 1336 C ALA 147 20.939 19.810 10.047 1.00 24.10 A ATOM 1337 O ALA 147 22.002 19.381 9.597 1.00 26.14 A ATOM 1338 N CYS 148 20.889 20.744 10.979 1.00 24.29 A ATOM 1339 H CYS 148 20.033 21.136 11.260 0.00 0.00 A ATOM 1340 CA CYS 148 22.116 21.242 11.582 1.00 25.66 A ATOM 1341 CB CYS 148 22.841 22.206 10.647 1.00 26.89 A ATOM 1342 SG CYS 148 24.468 22.718 11.245 1.00 34.06 A ATOM 1343 C CYS 148 21.807 21.918 12.902 1.00 25.93 A ATOM 1344 O CYS 148 20.756 22.557 13.051 1.00 26.97 A ATOM 1345 N GLU 149 22.676 21.700 13.879 1.00 25.06 A ATOM 1346 H GLU 149 23.461 21.141 13.726 0.00 0.00 A ATOM 1347 CA GLU 149 22.524 22.303 15.194 1.00 26.90 A ATOM 1348 CB GLU 149 22.396 21.246 16.265 1.00 28.23 A ATOM 1349 CG GLU 149 21.152 20.456 16.177 1.00 33.91 A ATOM 1350 CD GLU 149 20.684 20.056 17.530 1.00 35.88 A ATOM 1351 OE1 GLU 149 20.459 20.958 18.356 1.00 36.03 A ATOM 1352 OE2 GLU 149 20.591 18.846 17.774 1.00 42.55 A ATOM 1353 C GLU 149 23.765 23.093 15.495 1.00 27.06 A ATOM 1354 O GLU 149 24.850 22.752 15.010 1.00 27.63 A ATOM 1355 N ALA 150 23.631 24.104 16.343 1.00 25.61 A ATOM 1356 H ALA 150 22.751 24.305 16.727 0.00 0.00 A ATOM 1357 CA ALA 150 24.779 24.919 16.700 1.00 26.08 A ATOM 1358 CB ALA 150 25.025 25.985 15.629 1.00 24.95 A ATOM 1359 C ALA 150 24.593 25.582 18.044 1.00 26.80 A ATOM 1360 O ALA 150 23.459 25.830 18.471 1.00 26.68 A ATOM 1361 N VAL 151 25.708 25.812 18.732 1.00 25.85 A ATOM 1362 H VAL 151 26.579 25.542 18.361 0.00 0.00 A ATOM 1363 CA VAL 151 25.688 26.506 20.012 1.00 25.22 A ATOM 1364 CB VAL 151 26.000 25.601 21.213 1.00 22.61 A ATOM 1365 CG1 VAL 151 24.877 24.589 21.423 1.00 20.48 A ATOM 1366 CG2 VAL 151 27.344 24.947 21.047 1.00 18.45 A ATOM 1367 C VAL 151 26.748 27.583 19.915 1.00 26.00 A ATOM 1368 O VAL 151 27.706 27.436 19.157 1.00 27.32 A ATOM 1369 N ALA 152 26.556 28.671 20.652 1.00 26.18 A ATOM 1370 H ALA 152 25.776 28.719 21.246 0.00 0.00 A ATOM 1371 CA ALA 152 27.488 29.787 20.651 1.00 26.94 A ATOM 1372 CB ALA 152 26.992 30.885 19.733 1.00 26.41 A ATOM 1373 C ALA 152 27.642 30.333 22.055 1.00 28.03 A ATOM 1374 O ALA 152 26.744 30.191 22.883 1.00 28.91 A ATOM 1375 N LEU 153 28.795 30.935 22.322 1.00 29.73 A ATOM 1376 H LEU 153 29.482 30.982 21.624 0.00 0.00 A ATOM 1377 CA LEU 153 29.076 31.533 23.616 1.00 30.65 A ATOM 1378 CB LEU 153 30.117 30.713 24.365 1.00 31.84 A ATOM 1379 CG LEU 153 30.312 31.036 25.842 1.00 36.39 A ATOM 1380 CD1 LEU 153 30.512 29.749 26.611 1.00 38.53 A ATOM 1381 CD2 LEU 153 31.507 31.966 26.042 1.00 40.18 A ATOM 1382 C LEU 153 29.609 32.924 23.325 1.00 32.49 A ATOM 1383 O LEU 153 30.600 33.066 22.604 1.00 32.27 A ATOM 1384 N LEU 154 28.882 33.940 23.788 1.00 33.11 A ATOM 1385 H LEU 154 28.071 33.740 24.285 0.00 0.00 A ATOM 1386 CA LEU 154 29.259 35.338 23.607 1.00 31.83 A ATOM 1387 CB LEU 154 28.066 36.178 23.171 1.00 28.45 A ATOM 1388 CG LEU 154 27.485 35.857 21.805 1.00 27.49 A ATOM 1389 CD1 LEU 154 26.307 36.757 21.557 1.00 25.20 A ATOM 1390 CD2 LEU 154 28.544 36.035 20.736 1.00 27.94 A ATOM 1391 C LEU 154 29.793 35.885 24.911 1.00 33.13 A ATOM 1392 O LEU 154 29.465 35.390 25.989 1.00 32.32 A ATOM 1393 N ILE 155 30.592 36.936 24.810 1.00 36.54 A ATOM 1394 H ILE 155 30.784 37.313 23.926 0.00 0.00 A ATOM 1395 CA ILE 155 31.197 37.562 25.974 1.00 39.20 A ATOM 1396 CB ILE 155 32.707 37.480 25.871 1.00 40.33 A ATOM 1397 CG2 ILE 155 33.340 38.180 27.033 1.00 44.44 A ATOM 1398 CG1 ILE 155 33.143 36.022 25.855 1.00 40.56 A ATOM 1399 CD1 ILE 155 34.585 35.857 25.514 1.00 42.78 A ATOM 1400 C ILE 155 30.787 39.025 26.079 1.00 40.12 A ATOM 1401 O ILE 155 30.519 39.674 25.061 1.00 43.10 A ATOM 1402 N1 CMP 669 8.686 30.549 12.364 1.00 38.40 A ATOM 1403 C2 CMP 669 7.627 30.697 13.280 1.00 35.68 A ATOM 1404 N3 CMP 669 6.891 29.641 13.732 1.00 33.85 A ATOM 1405 C4 CMP 669 7.163 28.402 13.299 1.00 31.30 A ATOM 1406 C5 CMP 669 8.196 28.191 12.400 1.00 31.13 A ATOM 1407 C6 CMP 669 8.922 29.286 11.968 1.00 34.57 A ATOM 1408 O2 CMP 669 7.284 31.799 13.740 1.00 36.82 A ATOM 1409 N4 CMP 669 6.423 27.394 13.748 1.00 29.67 A ATOM 1410 C1* CMP 669 9.234 31.805 12.050 1.00 42.58 A ATOM 1411 C2* CMP 669 10.380 31.568 12.970 1.00 47.77 A ATOM 1412 O2* CMP 669 10.165 32.303 14.186 1.00 51.39 A ATOM 1413 C3* CMP 669 11.581 32.008 12.165 1.00 46.95 A ATOM 1414 C4* CMP 669 11.109 32.098 10.704 1.00 46.43 A ATOM 1415 O4* CMP 669 9.730 31.773 10.761 1.00 44.13 A ATOM 1416 O3* CMP 669 11.914 33.315 12.497 1.00 47.32 A ATOM 1417 C5* CMP 669 11.944 31.083 10.034 1.00 45.34 A ATOM 1418 O5* CMP 669 11.092 30.258 9.238 1.00 50.10 A ATOM 1419 PA CMP 669 11.617 28.833 8.560 1.00 50.19 A ATOM 1420 O1A CMP 669 10.986 27.655 9.312 1.00 52.54 A ATOM 1421 O2A CMP 669 11.145 28.834 7.095 1.00 52.90 A ATOM 1422 O3A CMP 669 13.284 28.723 8.646 1.00 55.89 A ATOM 1423 ZN ZN 300 17.558 27.745 6.895 1.00 36.09 A ATOM 1424 C4 CDI 421 16.179 34.225 4.344 1.00 47.78 A ATOM 1425 C3 CDI 421 16.103 33.048 5.368 1.00 48.15 A ATOM 1426 OB4 CDI 421 15.382 31.950 4.735 1.00 48.37 A ATOM 1427 PB CDI 421 15.625 30.460 4.134 1.00 50.49 A ATOM 1428 OB2 CDI 421 14.275 29.852 3.563 1.00 48.89 A ATOM 1429 OB3 CDI 421 16.756 30.457 2.987 1.00 45.72 A ATOM 1430 PA CDI 421 14.965 29.544 6.563 1.00 41.22 A ATOM 1431 OA3 CDI 421 14.553 30.965 7.209 1.00 46.68 A ATOM 1432 OA1 CDI 421 13.700 28.652 6.256 1.00 42.46 A ATOM 1433 OA2 CDI 421 15.975 28.721 7.472 1.00 36.91 A ATOM 1434 C1 CDI 421 15.145 32.203 7.707 1.00 47.75 A ATOM 1435 C2 CDI 421 15.276 33.377 6.663 1.00 47.14 A ATOM 1436 O1 CDI 421 15.876 34.454 7.389 1.00 50.89 A ATOM 1437 C5 CDI 421 17.558 32.653 5.753 1.00 46.72 A ATOM 1438 O2 CDI 421 14.865 34.645 3.953 1.00 48.42 A ATOM 1439 OB1 CDI 421 15.693 29.403 5.246 1.00 49.24 A ATOM 1440 OHH SOL 500 34.567 25.567 19.304 1.00 21.50 A ATOM 1441 H1 SOL 500 34.229 24.789 19.776 0.00 0.00 A ATOM 1442 H2 SOL 500 33.740 25.909 18.923 0.00 0.00 A ATOM 1443 OHH SOL 501 13.687 25.725 7.989 1.00 39.44 A ATOM 1444 H1 SOL 501 14.048 24.833 7.979 0.00 0.00 A ATOM 1445 H2 SOL 501 13.292 25.762 7.087 0.00 0.00 A ATOM 1446 OHH SOL 502 26.621 30.165 2.340 1.00 35.30 A ATOM 1447 H1 SOL 502 25.806 30.248 1.799 0.00 0.00 A ATOM 1448 H2 SOL 502 26.429 29.349 2.857 0.00 0.00 A ATOM 1449 OHH SOL 504 23.232 32.682 7.613 1.00 33.61 A ATOM 1450 H1 SOL 504 23.982 33.212 7.311 0.00 0.00 A ATOM 1451 H2 SOL 504 23.336 32.666 8.580 0.00 0.00 A ATOM 1452 OHH SOL 506 14.480 30.595 12.781 1.00 32.91 A ATOM 1453 H1 SOL 506 13.767 30.473 13.437 0.00 0.00 A ATOM 1454 H2 SOL 506 15.275 30.685 13.336 0.00 0.00 A ATOM 1455 OHH SOL 507 15.417 28.587 10.502 1.00 36.64 A ATOM 1456 H1 SOL 507 15.097 29.185 11.206 0.00 0.00 A ATOM 1457 H2 SOL 507 14.931 27.760 10.711 0.00 0.00 A ATOM 1458 OHH SOL 509 27.035 43.720 7.653 1.00 43.22 A ATOM 1459 H1 SOL 509 27.148 43.285 8.498 0.00 0.00 A ATOM 1460 H2 SOL 509 26.082 43.932 7.705 0.00 0.00 A ATOM 1461 OHH SOL 510 30.943 15.399 −1.988 1.00 46.57 A ATOM 1462 H1 SOL 510 30.128 15.891 −2.186 0.00 0.00 A ATOM 1463 H2 SOL 510 30.949 14.768 −2.709 0.00 0.00 A ATOM 1464 OHH SOL 511 17.796 28.161 11.843 1.00 32.41 A ATOM 1465 H1 SOL 511 16.906 28.118 11.460 0.00 0.00 A ATOM 1466 H2 SOL 511 17.672 28.860 12.517 0.00 0.00 A ATOM 1467 OHH SOL 512 14.032 23.548 2.498 1.00 35.90 A ATOM 1468 H1 SOL 512 13.191 23.953 2.783 0.00 0.00 A ATOM 1469 H2 SOL 512 14.342 24.121 1.772 0.00 0.00 A ATOM 1470 OHH SOL 513 30.183 28.791 −2.286 1.00 47.00 A ATOM 1471 H1 SOL 513 30.763 29.564 −2.375 0.00 0.00 A ATOM 1472 H2 SOL 513 29.716 29.001 −1.463 0.00 0.00 A ATOM 1473 OHH SOL 514 39.483 31.332 1.778 1.00 37.59 A ATOM 1474 H1 SOL 514 38.841 30.607 1.759 0.00 0.00 A ATOM 1475 H2 SOL 514 39.865 31.338 0.878 0.00 0.00 A ATOM 1476 OHH SOL 515 24.779 5.067 7.879 1.00 53.99 A ATOM 1477 H1 SOL 515 24.493 5.917 7.514 0.00 0.00 A ATOM 1478 H2 SOL 515 24.810 5.175 8.840 0.00 0.00 A ATOM 1479 OHH SOL 516 37.994 33.584 2.226 1.00 41.42 A ATOM 1480 H1 SOL 516 38.192 34.002 3.102 0.00 0.00 A ATOM 1481 H2 SOL 516 38.627 32.836 2.262 0.00 0.00 A ATOM 1482 OHH SOL 517 9.698 13.452 5.976 1.00 34.80 A ATOM 1483 H1 SOL 517 8.881 13.264 5.469 0.00 0.00 A ATOM 1484 H2 SOL 517 10.403 13.303 5.302 0.00 0.00 A ATOM 1485 OHH SOL 518 28.592 31.404 0.614 1.00 38.16 A ATOM 1486 H1 SOL 518 27.949 30.938 1.186 0.00 0.00 A ATOM 1487 H2 SOL 518 28.145 32.277 0.580 0.00 0.00 A ATOM 1488 OHH SOL 519 28.910 20.728 −8.224 1.00 40.61 A ATOM 1489 H1 SOL 519 29.565 20.061 −7.978 0.00 0.00 A ATOM 1490 H2 SOL 519 28.266 20.209 −8.721 0.00 0.00 A ATOM 1491 OHH SOL 520 21.687 39.021 1.304 1.00 65.80 A ATOM 1492 H1 SOL 520 21.449 39.794 0.786 0.00 0.00 A ATOM 1493 H2 SOL 520 22.655 39.075 1.264 0.00 0.00 A ATOM 1494 OHH SOL 521 28.954 9.757 5.702 1.00 69.84 A ATOM 1495 H1 SOL 521 28.738 9.940 4.766 0.00 0.00 A ATOM 1496 H2 SOL 521 28.044 9.614 6.019 0.00 0.00 A ATOM 1497 OHH SOL 523 30.266 41.417 10.179 1.00 49.70 A ATOM 1498 H1 SOL 523 30.826 40.689 10.466 0.00 0.00 A ATOM 1499 H2 SOL 523 29.381 41.149 10.459 0.00 0.00 A ATOM 1500 OHH SOL 524 21.253 9.787 1.438 1.00 38.76 A ATOM 1501 H1 SOL 524 20.962 10.146 2.283 0.00 0.00 A ATOM 1502 H2 SOL 524 20.437 9.462 1.054 0.00 0.00 A ATOM 1503 OHH SOL 525 19.929 1.467 9.971 1.00 59.36 A ATOM 1504 H1 SOL 525 19.371 1.310 10.736 0.00 0.00 A ATOM 1505 H2 SOL 525 20.156 2.409 10.044 0.00 0.00 A ATOM 1506 OHH SOL 526 34.771 37.192 5.186 1.00 56.98 A ATOM 1507 H1 SOL 526 34.188 36.728 5.810 0.00 0.00 A ATOM 1508 H2 SOL 526 35.598 36.674 5.208 0.00 0.00 A ATOM 1509 OHH SOL 527 22.788 25.120 −0.048 1.00 48.13 A ATOM 1510 H1 SOL 527 22.719 25.132 0.914 0.00 0.00 A ATOM 1511 H2 SOL 527 22.275 25.921 −0.296 0.00 0.00 A ATOM 1512 OHH SOL 528 9.086 10.014 3.927 1.00 43.84 A ATOM 1513 H1 SOL 528 8.603 10.683 3.440 0.00 0.00 A ATOM 1514 H2 SOL 528 9.998 10.198 3.614 0.00 0.00 A ATOM 1515 OHH SOL 529 17.341 15.147 13.553 1.00 42.96 A ATOM 1516 H1 SOL 529 16.443 15.476 13.461 0.00 0.00 A ATOM 1517 H2 SOL 529 17.864 15.945 13.654 0.00 0.00 A ATOM 1518 OHH SOL 530 35.613 34.205 1.352 1.00 44.53 A ATOM 1519 H1 SOL 530 35.989 35.074 1.189 0.00 0.00 A ATOM 1520 H2 SOL 530 36.459 33.767 1.645 0.00 0.00 A ATOM 1521 OHH SOL 531 13.208 27.540 3.365 1.00 44.73 A ATOM 1522 H1 SOL 531 12.853 26.818 3.945 0.00 0.00 A ATOM 1523 H2 SOL 531 12.554 28.222 3.562 0.00 0.00 A ATOM 1524 OHH SOL 532 35.616 17.691 12.757 1.00 46.29 A ATOM 1525 H1 SOL 532 34.935 18.377 12.728 0.00 0.00 A ATOM 1526 H2 SOL 532 35.069 16.885 12.804 0.00 0.00 A ATOM 1527 OHH SOL 533 28.748 46.308 14.888 1.00 58.51 A ATOM 1528 H1 SOL 533 28.368 46.695 14.098 0.00 0.00 A ATOM 1529 H2 SOL 533 28.130 45.591 15.109 0.00 0.00 A ATOM 1530 OHH SOL 535 21.394 12.858 2.239 1.00 42.02 A ATOM 1531 H1 SOL 535 22.105 12.255 2.024 0.00 0.00 A ATOM 1532 H2 SOL 535 21.861 13.700 2.346 0.00 0.00 A ATOM 1533 OHH SOL 536 12.916 5.087 7.255 1.00 45.93 A ATOM 1534 H1 SOL 536 12.364 4.530 6.697 0.00 0.00 A ATOM 1535 H2 SOL 536 13.799 4.895 6.892 0.00 0.00 A ATOM 1536 OHH SOL 537 13.990 17.912 −7.363 1.00 64.03 A ATOM 1537 H1 SOL 537 13.089 17.641 −7.166 0.00 0.00 A ATOM 1538 H2 SOL 537 14.272 17.289 −8.041 0.00 0.00 A ATOM 1539 OHH SOL 538 29.683 12.112 −0.139 1.00 53.96 A ATOM 1540 H1 SOL 538 28.961 11.830 −0.739 0.00 0.00 A ATOM 1541 H2 SOL 538 30.280 12.562 −0.746 0.00 0.00 A ATOM 1542 OHH SOL 539 18.915 43.372 6.906 1.00 66.68 A ATOM 1543 H1 SOL 539 18.234 42.835 6.482 0.00 0.00 A ATOM 1544 H2 SOL 539 19.708 43.161 6.402 0.00 0.00 A ATOM 1545 OHH SOL 540 15.767 41.795 16.405 1.00 58.97 A ATOM 1546 H1 SOL 540 16.480 41.167 16.203 0.00 0.00 A ATOM 1547 H2 SOL 540 16.103 42.603 15.989 0.00 0.00 A ATOM 1548 OHH SOL 541 43.675 30.697 15.504 1.00 52.11 A ATOM 1549 H1 SOL 541 43.904 30.823 14.570 0.00 0.00 A ATOM 1550 H2 SOL 541 44.232 29.955 15.773 0.00 0.00 A ATOM 1551 OHH SOL 542 28.639 28.629 −4.553 1.00 57.47 A ATOM 1552 H1 SOL 542 27.909 29.123 −4.157 0.00 0.00 A ATOM 1553 H2 SOL 542 29.258 28.604 −3.791 0.00 0.00 A ATOM 1554 OHH SOL 543 30.880 35.768 0.983 1.00 46.52 A ATOM 1555 H1 SOL 543 31.240 35.874 0.092 0.00 0.00 A ATOM 1556 H2 SOL 543 29.993 35.408 0.748 0.00 0.00 A ATOM 1557 OHH SOL 545 34.116 40.786 11.676 1.00 61.39 A ATOM 1558 H1 SOL 545 33.694 40.261 10.987 0.00 0.00 A ATOM 1559 H2 SOL 545 35.049 40.607 11.549 0.00 0.00 A ATOM 1560 OHH SOL 546 43.206 32.097 12.827 1.00 47.63 A ATOM 1561 H1 SOL 546 42.577 32.633 12.321 0.00 0.00 A ATOM 1562 H2 SOL 546 43.908 31.994 12.172 0.00 0.00 A ATOM 1563 OHH SOL 547 19.004 43.743 15.170 1.00 70.46 A ATOM 1564 H1 SOL 547 19.501 43.109 15.696 0.00 0.00 A ATOM 1565 H2 SOL 547 19.256 44.573 15.599 0.00 0.00 A ATOM 1566 OHH SOL 549 27.508 11.208 −1.632 1.00 56.30 A ATOM 1567 H1 SOL 549 27.559 10.264 −1.832 0.00 0.00 A ATOM 1568 H2 SOL 549 26.813 11.488 −2.245 0.00 0.00 A ATOM 1569 OHH SOL 550 25.930 31.130 −1.783 1.00 54.46 A ATOM 1570 H1 SOL 550 25.911 32.093 −1.807 0.00 0.00 A ATOM 1571 H2 SOL 550 25.489 30.959 −0.925 0.00 0.00 A ATOM 1572 OHH SOL 551 24.034 33.005 −3.291 1.00 75.47 A ATOM 1573 H1 SOL 551 23.136 33.366 −3.161 0.00 0.00 A ATOM 1574 H2 SOL 551 23.995 32.152 −2.846 0.00 0.00 A ATOM 1575 OHH SOL 554 31.449 31.231 0.488 1.00 35.34 A ATOM 1576 H1 SOL 554 31.342 30.276 0.663 0.00 0.00 A ATOM 1577 H2 SOL 554 30.493 31.478 0.444 0.00 0.00 A ATOM 1578 OHH SOL 555 9.846 38.866 10.474 1.00 75.90 A ATOM 1579 H1 SOL 555 10.714 39.266 10.591 0.00 0.00 A ATOM 1580 H2 SOL 555 9.646 39.028 9.553 0.00 0.00 A ATOM 1581 OHH SOL 556 13.060 16.343 −0.241 1.00 49.86 A ATOM 1582 H1 SOL 556 13.715 16.352 0.468 0.00 0.00 A ATOM 1583 H2 SOL 556 13.604 16.480 −1.025 0.00 0.00 A ATOM 1584 OHH SOL 557 35.039 38.372 17.347 1.00 56.28 A ATOM 1585 H1 SOL 557 35.750 38.943 17.037 0.00 0.00 A ATOM 1586 H2 SOL 557 34.581 38.179 16.515 0.00 0.00 A ATOM 1587 OHH SOL 558 29.262 41.364 27.524 1.00 54.52 A ATOM 1588 H1 SOL 558 29.604 41.592 26.650 0.00 0.00 A ATOM 1589 H2 SOL 558 28.781 42.160 27.763 0.00 0.00 A ATOM 1590 OHH SOL 560 25.196 7.130 3.066 1.00 61.58 A ATOM 1591 H1 SOL 560 25.441 7.461 3.939 0.00 0.00 A ATOM 1592 H2 SOL 560 25.971 7.367 2.548 0.00 0.00 A ATOM 1593 OHH SOL 561 32.518 16.115 −8.072 1.00 43.55 A ATOM 1594 H1 SOL 561 31.972 15.547 −7.524 0.00 0.00 A ATOM 1595 H2 SOL 561 33.280 15.564 −8.275 0.00 0.00 A ATOM 1596 OHH SOL 563 9.305 41.251 4.170 1.00 66.69 A ATOM 1597 H1 SOL 563 9.118 42.153 4.444 0.00 0.00 A ATOM 1598 H2 SOL 563 10.198 41.352 3.794 0.00 0.00 A ATOM 1599 OHH SOL 564 29.327 41.916 5.176 1.00 95.89 A ATOM 1600 H1 SOL 564 30.107 42.424 5.445 0.00 0.00 A ATOM 1601 H2 SOL 564 28.644 42.385 5.686 0.00 0.00 A ATOM 1602 OHH SOL 568 28.580 35.745 32.916 1.00 86.87 A ATOM 1603 H1 SOL 568 28.150 34.903 33.137 0.00 0.00 A ATOM 1604 H2 SOL 568 28.583 36.180 33.781 0.00 0.00 A ATOM 1605 OHH SOL 571 16.100 4.301 5.537 1.00 60.63 A ATOM 1606 H1 SOL 571 16.470 4.976 6.136 0.00 0.00 A ATOM 1607 H2 SOL 571 16.604 3.525 5.786 0.00 0.00 A ATOM 1608 OHH SOL 573 33.217 18.856 −9.572 1.00 73.74 A ATOM 1609 H1 SOL 573 34.180 18.855 −9.585 0.00 0.00 A ATOM 1610 H2 SOL 573 33.014 18.158 −8.928 0.00 0.00 A ATOM 1611 OHH SOL 574 23.718 27.419 −4.837 1.00 85.27 A ATOM 1612 H1 SOL 574 23.602 27.892 −4.008 0.00 0.00 A ATOM 1613 H2 SOL 574 23.382 26.539 −4.639 0.00 0.00 A ATOM 1614 OHH SOL 575 27.722 48.442 12.899 1.00 68.94 A ATOM 1615 H1 SOL 575 28.435 48.746 12.322 0.00 0.00 A ATOM 1616 H2 SOL 575 27.988 48.830 13.747 0.00 0.00 A ATOM 1617 OHH SOL 576 28.242 15.243 −7.541 1.00 64.76 A ATOM 1618 H1 SOL 576 27.575 15.525 −8.171 0.00 0.00 A ATOM 1619 H2 SOL 576 28.459 14.356 −7.838 0.00 0.00 A ATOM 1620 OHH SOL 579 9.353 14.226 1.439 1.00 56.70 A ATOM 1621 H1 SOL 579 9.955 14.830 0.994 0.00 0.00 A ATOM 1622 H2 SOL 579 9.932 13.779 2.066 0.00 0.00 A ATOM 1623 OHH SOL 580 31.711 32.568 −8.349 1.00 83.56 A ATOM 1624 H1 SOL 580 31.628 32.366 −7.412 0.00 0.00 A ATOM 1625 H2 SOL 580 32.496 33.126 −8.349 0.00 0.00 A ATOM 1626 OHH SOL 581 8.578 7.445 5.797 1.00 64.02 A ATOM 1627 H1 SOL 581 7.685 7.753 6.005 0.00 0.00 A ATOM 1628 H2 SOL 581 8.795 8.012 5.040 0.00 0.00 A ATOM 1629 OHH SOL 582 28.647 38.106 −0.590 1.00 78.12 A ATOM 1630 H1 SOL 582 28.375 37.171 −0.560 0.00 0.00 A ATOM 1631 H2 SOL 582 27.767 38.520 −0.648 0.00 0.00 A ATOM 1632 OHH SOL 583 16.973 27.839 15.433 1.00 37.18 A ATOM 1633 H1 SOL 583 16.809 27.328 14.619 0.00 0.00 A ATOM 1634 H2 SOL 583 17.155 28.709 14.990 0.00 0.00 A ATOM 1635 OHH SOL 584 29.980 23.052 −9.410 1.00 37.74 A ATOM 1636 H1 SOL 584 30.624 22.499 −9.854 0.00 0.00 A ATOM 1637 H2 SOL 584 29.501 22.353 −8.907 0.00 0.00 A ATOM 1638 OHH SOL 585 21.646 45.461 17.002 1.00 55.74 A ATOM 1639 H1 SOL 585 22.463 45.030 17.288 0.00 0.00 A ATOM 1640 H2 SOL 585 21.509 46.127 17.678 0.00 0.00 A ATOM 1641 OHH SOL 586 11.593 30.373 1.956 1.00 74.17 A ATOM 1642 H1 SOL 586 10.943 29.686 2.112 0.00 0.00 A ATOM 1643 H2 SOL 586 11.517 30.833 2.828 0.00 0.00 A ATOM 1644 OHH SOL 588 12.372 9.439 0.881 1.00 70.04 A ATOM 1645 H1 SOL 588 13.321 9.582 0.928 0.00 0.00 A ATOM 1646 H2 SOL 588 12.064 9.911 1.675 0.00 0.00 A ATOM 1647 OHH SOL 589 14.767 13.345 −1.957 1.00 64.33 A ATOM 1648 H1 SOL 589 14.068 13.578 −2.570 0.00 0.00 A ATOM 1649 H2 SOL 589 14.332 12.752 −1.337 0.00 0.00 A ATOM 1650 OHH SOL 590 33.526 40.123 2.689 1.00 87.57 A ATOM 1651 H1 SOL 590 34.177 40.810 2.535 0.00 0.00 A ATOM 1652 H2 SOL 590 34.011 39.467 3.207 0.00 0.00 A ATOM 1653 OHH SOL 592 28.640 9.715 2.253 1.00 61.78 A ATOM 1654 H1 SOL 592 27.774 10.029 1.995 0.00 0.00 A ATOM 1655 H2 SOL 592 29.211 10.057 1.554 0.00 0.00 A END

[0237] ANNEX 5 Coordinates of structure subop ATOM 1 CB MET 1 29.962 34.223 29.311 1.00 52.63 A ATOM 2 CG MET 1 31.362 34.497 28.846 1.00 61.65 A ATOM 3 SD MET 1 32.459 33.172 29.304 1.00 74.65 A ATOM 4 CE MET 1 33.589 34.038 30.482 1.00 72.98 A ATOM 5 C MET 1 27.618 34.868 28.791 1.00 44.93 A ATOM 6 O MET 1 26.901 34.556 29.739 1.00 45.18 A ATOM 7 HT1 MET 1 28.723 35.934 30.942 0.00 0.00 A ATOM 8 HT2 MET 1 28.522 37.210 29.864 0.00 0.00 A ATOM 9 N MET 1 29.134 36.411 30.109 1.00 49.87 A ATOM 10 HT3 MET 1 30.112 36.694 30.283 0.00 0.00 A ATOM 11 CA MET 1 29.029 35.383 29.027 1.00 48.64 A ATOM 12 N ARG 2 27.228 34.789 27.522 1.00 41.63 A ATOM 13 H ARG 2 27.824 34.986 26.779 0.00 0.00 A ATOM 14 CA ARG 2 25.900 34.331 27.141 1.00 38.93 A ATOM 15 CB ARG 2 25.110 35.484 26.536 1.00 38.34 A ATOM 16 CG ARG 2 24.889 36.600 27.537 1.00 40.15 A ATOM 17 CD ARG 2 24.159 37.780 26.946 1.00 43.49 A ATOM 18 NE ARG 2 22.803 37.432 26.546 1.00 49.86 A ATOM 19 HE ARG 2 22.724 36.970 25.682 0.00 0.00 A ATOM 20 CZ ARG 2 21.702 37.669 27.261 1.00 52.16 A ATOM 21 NH1 ARG 2 20.524 37.290 26.773 1.00 52.11 A ATOM 22 HH11 ARG 2 20.441 36.817 25.892 0.00 0.00 A ATOM 23 HH12 ARG 2 19.681 37.453 27.283 0.00 0.00 A ATOM 24 NH2 ARG 2 21.773 38.258 28.460 1.00 52.43 A ATOM 25 HH21 ARG 2 22.640 38.522 28.875 0.00 0.00 A ATOM 26 HH22 ARG 2 20.952 38.449 29.038 0.00 0.00 A ATOM 27 C ARG 2 25.965 33.144 26.194 1.00 37.41 A ATOM 28 O ARG 2 26.865 33.052 25.375 1.00 38.48 A ATOM 29 N ILE 3 24.993 32.247 26.308 1.00 36.39 A ATOM 30 H ILE 3 24.220 32.438 26.872 0.00 0.00 A ATOM 31 CA ILE 3 24.935 31.032 25.503 1.00 33.51 A ATOM 32 CB ILE 3 24.694 29.816 26.429 1.00 33.84 A ATOM 33 CG2 ILE 3 23.364 29.945 27.128 1.00 33.49 A ATOM 34 CG1 ILE 3 24.695 28.515 25.641 1.00 36.12 A ATOM 35 CD1 ILE 3 24.494 27.301 26.514 1.00 36.98 A ATOM 36 C ILE 3 23.805 31.111 24.494 1.00 30.73 A ATOM 37 O ILE 3 22.780 31.695 24.770 1.00 30.26 A ATOM 38 N GLY 4 23.979 30.501 23.335 1.00 30.42 A ATOM 39 H GLY 4 24.812 30.021 23.143 0.00 0.00 A ATOM 40 CA GLY 4 22.925 30.528 22.337 1.00 29.96 A ATOM 41 C GLY 4 22.779 29.187 21.645 1.00 30.41 A ATOM 42 O GLY 4 23.725 28.395 21.615 1.00 31.83 A ATOM 43 N HIS 5 21.600 28.914 21.101 1.00 29.48 A ATOM 44 H HIS 5 20.916 29.590 21.136 0.00 0.00 A ATOM 45 CA HIS 5 21.348 27.661 20.405 1.00 28.78 A ATOM 46 CB HIS 5 20.560 26.674 21.277 1.00 27.53 A ATOM 47 CG HIS 5 20.211 25.392 20.574 1.00 28.39 A ATOM 48 CD2 HIS 5 20.928 24.254 20.379 1.00 25.67 A ATOM 49 ND1 HIS 5 19.008 25.203 19.922 1.00 26.84 A ATOM 50 HD1 HIS 5 18.240 25.819 19.891 0.00 0.00 A ATOM 51 CE1 HIS 5 19.003 24.008 19.352 1.00 29.50 A ATOM 52 NE2 HIS 5 20.153 23.413 19.616 1.00 27.00 A ATOM 53 HE2 HIS 5 20.305 22.471 19.355 0.00 0.00 A ATOM 54 C HIS 5 20.555 27.903 19.141 1.00 30.08 A ATOM 55 O HIS 5 19.550 28.629 19.153 1.00 30.89 A ATOM 56 N GLY 6 20.983 27.252 18.065 1.00 28.82 A ATOM 57 H GLY 6 21.783 26.681 18.099 0.00 0.00 A ATOM 58 CA GLY 6 20.285 27.369 16.803 1.00 29.21 A ATOM 59 C GLY 6 20.037 25.986 16.233 1.00 30.47 A ATOM 60 O GLY 6 20.679 25.017 16.654 1.00 32.59 A ATOM 61 N PHE 7 19.082 25.881 15.316 1.00 29.56 A ATOM 62 H PHE 7 18.574 26.672 15.013 0.00 0.00 A ATOM 63 CA PHE 7 18.766 24.614 14.673 1.00 28.22 A ATOM 64 CB PHE 7 17.794 23.818 15.532 1.00 29.32 A ATOM 65 CG PHE 7 17.322 22.558 14.889 1.00 29.49 A ATOM 66 CD1 PHE 7 18.010 21.377 15.067 1.00 30.04 A ATOM 67 CD2 PHE 7 16.208 22.559 14.068 1.00 31.25 A ATOM 68 CE1 PHE 7 17.599 20.215 14.430 1.00 29.25 A ATOM 69 CE2 PHE 7 15.792 21.396 13.427 1.00 29.51 A ATOM 70 CZ PHE 7 16.491 20.226 13.609 1.00 27.89 A ATOM 71 C PHE 7 18.127 24.926 13.334 1.00 28.47 A ATOM 72 O PHE 7 17.363 25.884 13.238 1.00 29.91 A ATOM 73 N ASP 8 18.443 24.146 12.303 1.00 28.72 A ATOM 74 H ASP 8 19.078 23.404 12.408 0.00 0.00 A ATOM 75 CA ASP 8 17.856 24.374 10.979 1.00 29.63 A ATOM 76 CB ASP 8 18.577 25.501 10.253 1.00 32.47 A ATOM 77 CG ASP 8 17.800 26.028 9.057 1.00 34.46 A ATOM 78 OD1 ASP 8 18.453 26.536 8.131 1.00 37.43 A ATOM 79 OD2 ASP 8 16.552 25.962 9.030 1.00 37.51 A ATOM 80 C ASP 8 17.829 23.123 10.116 1.00 29.46 A ATOM 81 O ASP 8 18.583 22.184 10.352 1.00 32.34 A ATOM 82 N VAL 9 16.940 23.106 9.131 1.00 29.31 A ATOM 83 H VAL 9 16.351 23.883 9.005 0.00 0.00 A ATOM 84 CA VAL 9 16.772 21.968 8.232 1.00 28.06 A ATOM 85 CB VAL 9 15.621 21.058 8.727 1.00 27.07 A ATOM 86 CG1 VAL 9 15.269 20.001 7.695 1.00 24.82 A ATOM 87 CG2 VAL 9 15.991 20.412 10.031 1.00 26.44 A ATOM 88 C VAL 9 16.378 22.471 6.853 1.00 30.26 A ATOM 89 O VAL 9 15.696 23.487 6.730 1.00 32.51 A ATOM 90 N HIS 10 16.870 21.813 5.811 1.00 32.35 A ATOM 91 H HIS 10 17.482 21.056 5.974 0.00 0.00 A ATOM 92 CA HIS 10 16.503 22.159 4.435 1.00 32.38 A ATOM 93 CB HIS 10 17.491 23.121 3.787 1.00 32.45 A ATOM 94 CG HIS 10 17.316 24.531 4.244 1.00 36.74 A ATOM 95 CD2 HIS 10 17.974 25.254 5.184 1.00 38.47 A ATOM 96 ND1 HIS 10 16.290 25.333 3.796 1.00 38.43 A ATOM 97 HD1 HIS 10 15.567 25.048 3.162 0.00 0.00 A ATOM 98 CE1 HIS 10 16.322 26.487 4.442 1.00 40.50 A ATOM 99 NE2 HIS 10 17.336 26.467 5.292 1.00 40.65 A ATOM 100 C HIS 10 16.344 20.878 3.640 1.00 32.44 A ATOM 101 O HIS 10 17.077 19.901 3.846 1.00 33.42 A ATOM 102 N ALA 11 15.319 20.846 2.806 1.00 31.37 A ATOM 103 H ALA 11 14.728 21.626 2.714 0.00 0.00 A ATOM 104 CA ALA 11 15.045 19.665 2.012 1.00 31.14 A ATOM 105 CB ALA 11 13.558 19.591 1.704 1.00 31.96 A ATOM 106 C ALA 11 15.852 19.640 0.722 1.00 31.16 A ATOM 107 O ALA 11 16.132 20.691 0.139 1.00 31.48 A ATOM 108 N PHE 12 16.244 18.442 0.292 1.00 30.80 A ATOM 109 H PHE 12 15.982 17.642 0.796 0.00 0.00 A ATOM 110 CA PHE 12 16.988 18.291 −0.946 1.00 29.21 A ATOM 111 CB PHE 12 17.534 16.878 −1.103 1.00 24.76 A ATOM 112 CG PHE 12 18.799 16.639 −0.354 1.00 20.58 A ATOM 113 CD1 PHE 12 19.885 17.472 −0.531 1.00 20.76 A ATOM 114 CD2 PHE 12 18.889 15.620 0.567 1.00 18.78 A ATOM 115 CE1 PHE 12 21.043 17.294 0.205 1.00 20.14 A ATOM 116 CE2 PHE 12 20.041 15.436 1.305 1.00 19.08 A ATOM 117 CZ PHE 12 21.121 16.280 1.122 1.00 19.86 A ATOM 118 C PHE 12 16.016 18.577 −2.061 1.00 33.33 A ATOM 119 O PHE 12 14.806 18.411 −1.904 1.00 35.03 A ATOM 120 N GLY 13 16.542 19.022 −3.187 1.00 37.05 A ATOM 121 H GLY 13 17.492 19.157 −3.305 0.00 0.00 A ATOM 122 CA GLY 13 15.696 19.326 −4.312 1.00 41.25 A ATOM 123 C GLY 13 16.552 19.874 −5.422 1.00 45.25 A ATOM 124 O GLY 13 17.495 20.641 −5.179 1.00 47.14 A ATOM 125 N GLY 14 16.257 19.430 −6.637 1.00 47.30 A ATOM 126 H GLY 14 15.558 18.759 −6.752 0.00 0.00 A ATOM 127 CA GLY 14 16.992 19.895 −7.793 1.00 50.54 A ATOM 128 C GLY 14 18.341 19.241 −7.953 1.00 52.09 A ATOM 129 O GLY 14 18.606 18.176 −7.378 1.00 51.16 A ATOM 130 N GLU 15 19.187 19.908 −8.730 1.00 54.27 A ATOM 131 H GLU 15 18.924 20.757 −9.127 0.00 0.00 A ATOM 132 CA GLU 15 20.532 19.441 −9.016 1.00 57.13 A ATOM 133 CB GLU 15 20.927 19.851 −10.441 1.00 64.20 A ATOM 134 CG GLU 15 20.057 19.252 −11.542 1.00 72.91 A ATOM 135 CD GLU 15 20.120 17.730 −11.567 1.00 79.20 A ATOM 136 OE1 GLU 15 19.107 17.080 −11.207 1.00 83.00 A ATOM 137 OE2 GLU 15 21.186 17.189 −11.944 1.00 82.31 A ATOM 138 C GLU 15 21.514 20.048 −8.025 1.00 54.95 A ATOM 139 O GLU 15 21.261 21.130 −7.483 1.00 55.59 A ATOM 140 N GLY 16 22.621 19.347 −7.784 1.00 52.26 A ATOM 141 H GLY 16 22.735 18.482 −8.239 0.00 0.00 A ATOM 142 CA GLY 16 23.639 19.840 −6.871 1.00 48.46 A ATOM 143 C GLY 16 24.331 21.061 −7.448 1.00 45.84 A ATOM 144 O GLY 16 23.980 21.503 −8.540 1.00 47.51 A ATOM 145 N CPR 17 25.349 21.609 −6.775 1.00 41.94 A ATOM 146 CD CPR 17 25.972 22.834 −7.306 1.00 39.38 A ATOM 147 CA CPR 17 25.960 21.231 −5.509 1.00 40.08 A ATOM 148 CB CPR 17 27.352 21.809 −5.659 1.00 40.53 A ATOM 149 CG CPR 17 27.054 23.144 −6.290 1.00 38.02 A ATOM 150 C CPR 17 25.210 21.918 −4.375 1.00 39.29 A ATOM 151 O CPR 17 24.285 22.703 −4.610 1.00 42.86 A ATOM 152 N ILE 18 25.625 21.652 −3.149 1.00 33.98 A ATOM 153 H ILE 18 26.394 21.069 −2.996 0.00 0.00 A ATOM 154 CA ILE 18 24.983 22.253 −2.008 1.00 29.60 A ATOM 155 CB ILE 18 24.595 21.187 −0.959 1.00 29.23 A ATOM 156 CG2 ILE 18 23.732 20.126 −1.597 1.00 29.74 A ATOM 157 CG1 ILE 18 25.835 20.514 −0.378 1.00 28.24 A ATOM 158 CD1 ILE 18 25.505 19.420 0.602 1.00 26.36 A ATOM 159 C ILE 18 25.980 23.202 −1.413 1.00 28.18 A ATOM 160 O ILE 18 27.170 23.071 −1.663 1.00 30.26 A ATOM 161 N ILE 19 25.499 24.173 −0.648 1.00 27.10 A ATOM 162 H ILE 19 24.538 24.263 −0.480 0.00 0.00 A ATOM 163 CA ILE 19 26.380 25.128 0.003 1.00 24.05 A ATOM 164 CB ILE 19 26.003 26.580 −0.335 1.00 20.68 A ATOM 165 CG2 ILE 19 27.085 27.500 0.104 1.00 16.94 A ATOM 166 CG1 ILE 19 25.810 26.768 −1.838 1.00 21.49 A ATOM 167 CD1 ILE 19 27.035 26.543 −2.658 1.00 24.27 A ATOM 168 C ILE 19 26.156 24.923 1.491 1.00 26.28 A ATOM 169 O ILE 19 25.030 25.086 1.956 1.00 28.20 A ATOM 170 N ILE 20 27.192 24.479 2.208 1.00 25.84 A ATOM 171 H ILE 20 28.050 24.323 1.755 0.00 0.00 A ATOM 172 CA ILE 20 27.118 24.254 3.651 1.00 24.42 A ATOM 173 CB ILE 20 27.207 22.764 4.009 1.00 24.98 A ATOM 174 CG2 ILE 20 27.050 22.589 5.511 1.00 26.34 A ATOM 175 CG1 ILE 20 26.151 21.937 3.270 1.00 25.62 A ATOM 176 CD1 ILE 20 24.726 22.232 3.660 1.00 23.56 A ATOM 177 C ILE 20 28.333 24.897 4.297 1.00 26.42 A ATOM 178 O ILE 20 29.458 24.528 3.976 1.00 31.07 A ATOM 179 N GLY 21 28.128 25.817 5.232 1.00 25.27 A ATOM 180 H GLY 21 27.239 26.062 5.486 0.00 0.00 A ATOM 181 CA GLY 21 29.248 26.466 5.896 1.00 23.72 A ATOM 182 C GLY 21 30.060 27.295 4.932 1.00 24.12 A ATOM 183 O GLY 21 31.249 27.525 5.117 1.00 24.95 A ATOM 184 N GLY 22 29.408 27.741 3.874 1.00 26.31 A ATOM 185 H GLY 22 28.448 27.557 3.764 0.00 0.00 A ATOM 186 CA GLY 22 30.096 28.539 2.884 1.00 27.65 A ATOM 187 C GLY 22 30.710 27.706 1.779 1.00 27.87 A ATOM 188 O GLY 22 30.843 28.182 0.655 1.00 30.93 A ATOM 189 N VAL 23 31.027 26.449 2.064 1.00 25.46 A ATOM 190 H VAL 23 30.821 26.078 2.948 0.00 0.00 A ATOM 191 CA VAL 23 31.651 25.593 1.073 1.00 24.12 A ATOM 192 CB VAL 23 32.418 24.469 1.745 1.00 22.39 A ATOM 193 CG1 VAL 23 33.115 23.635 0.726 1.00 24.07 A ATOM 194 CG2 VAL 23 33.431 25.051 2.696 1.00 24.78 A ATOM 195 C VAL 23 30.685 25.019 0.058 1.00 25.36 A ATOM 196 O VAL 23 29.579 24.605 0.395 1.00 28.86 A ATOM 197 N ARG 24 31.091 25.032 −1.200 1.00 25.46 A ATOM 198 H ARG 24 31.967 25.391 −1.369 0.00 0.00 A ATOM 199 CA ARG 24 30.258 24.502 −2.262 1.00 27.56 A ATOM 200 CB ARG 24 30.579 25.195 −3.575 1.00 29.86 A ATOM 201 CG ARG 24 29.628 24.826 −4.680 1.00 41.26 A ATOM 202 CD ARG 24 30.103 25.337 −6.039 1.00 51.22 A ATOM 203 NE ARG 24 29.019 25.971 −6.786 1.00 57.32 A ATOM 204 HE ARG 24 28.570 26.699 −6.297 0.00 0.00 A ATOM 205 CZ ARG 24 28.648 25.634 −8.016 1.00 61.81 A ATOM 206 NH1 ARG 24 27.644 26.291 −8.589 1.00 63.83 A ATOM 207 HH11 ARG 24 27.179 27.035 −8.097 0.00 0.00 A ATOM 208 HH12 ARG 24 27.312 26.097 −9.515 0.00 0.00 A ATOM 209 NH2 ARG 24 29.267 24.639 −8.664 1.00 64.56 A ATOM 210 HH21 ARG 24 30.016 24.145 −8.217 0.00 0.00 A ATOM 211 HH22 ARG 24 29.002 24.360 −9.588 0.00 0.00 A ATOM 212 C ARG 24 30.620 23.040 −2.334 1.00 27.25 A ATOM 213 O ARG 24 31.692 22.691 −2.799 1.00 32.64 A ATOM 214 N ILE 25 29.764 22.193 −1.797 1.00 25.99 A ATOM 215 H ILE 25 28.935 22.543 −1.414 0.00 0.00 A ATOM 216 CA ILE 25 30.011 20.764 −1.765 1.00 24.92 A ATOM 217 CB ILE 25 29.503 20.198 −0.442 1.00 24.93 A ATOM 218 CG2 ILE 25 29.585 18.713 −0.437 1.00 23.98 A ATOM 219 CG1 ILE 25 30.295 20.786 0.719 1.00 23.99 A ATOM 220 CD1 ILE 25 29.583 20.645 2.021 1.00 22.12 A ATOM 221 C ILE 25 29.273 20.071 −2.890 1.00 26.06 A ATOM 222 O ILE 25 28.073 20.253 −3.055 1.00 30.52 A ATOM 223 N PRO 26 29.977 19.284 −3.702 1.00 24.96 A ATOM 224 CD PRO 26 31.433 19.105 −3.800 1.00 23.95 A ATOM 225 CA PRO 26 29.295 18.592 −4.797 1.00 25.14 A ATOM 226 CB PRO 26 30.463 18.047 −5.618 1.00 20.80 A ATOM 227 CG PRO 26 31.534 17.854 −4.617 1.00 18.97 A ATOM 228 C PRO 26 28.394 17.466 −4.289 1.00 27.42 A ATOM 229 O PRO 26 28.814 16.674 −3.442 1.00 29.24 A ATOM 230 N TYR 27 27.178 17.379 −4.820 1.00 28.10 A ATOM 231 H TYR 27 26.867 18.001 −5.509 0.00 0.00 A ATOM 232 CA TYR 27 26.239 16.336 −4.417 1.00 31.96 A ATOM 233 CB TYR 27 25.482 16.759 −3.165 1.00 32.60 A ATOM 234 CG TYR 27 24.597 15.686 −2.575 1.00 33.02 A ATOM 235 CD1 TYR 27 25.109 14.436 −2.253 1.00 31.99 A ATOM 236 CE1 TYR 27 24.311 13.459 −1.680 1.00 32.46 A ATOM 237 CD2 TYR 27 23.253 15.934 −2.310 1.00 33.37 A ATOM 238 CE2 TYR 27 22.449 14.967 −1.737 1.00 34.43 A ATOM 239 CZ TYR 27 22.984 13.727 −1.424 1.00 33.33 A ATOM 240 OH TYR 27 22.188 12.755 −0.859 1.00 34.28 A ATOM 241 HH TYR 27 22.739 11.955 −0.811 0.00 0.00 A ATOM 242 C TYR 27 25.252 16.117 −5.547 1.00 35.50 A ATOM 243 O TYR 27 25.030 17.032 −6.341 1.00 36.76 A ATOM 244 N GLU 28 24.655 14.923 −5.614 1.00 38.61 A ATOM 245 H GLU 28 24.873 14.253 −4.938 0.00 0.00 A ATOM 246 CA GLU 28 23.690 14.604 −6.677 1.00 41.66 A ATOM 247 CB GLU 28 23.047 13.236 −6.478 1.00 44.28 A ATOM 248 CG GLU 28 23.827 12.246 −5.650 1.00 54.43 A ATOM 249 CD GLU 28 22.917 11.161 −5.061 1.00 60.42 A ATOM 250 OE1 GLU 28 23.446 10.142 −4.561 1.00 66.13 A ATOM 251 OE2 GLU 28 21.673 11.337 −5.073 1.00 61.99 A ATOM 252 C GLU 28 22.570 15.628 −6.707 1.00 40.86 A ATOM 253 O GLU 28 22.339 16.286 −7.721 1.00 43.08 A ATOM 254 N LYS 29 21.868 15.738 −5.587 1.00 39.17 A ATOM 255 H LYS 29 22.159 15.196 −4.833 0.00 0.00 A ATOM 256 CA LYS 29 20.769 16.676 −5.458 1.00 36.85 A ATOM 257 CB LYS 29 19.600 16.023 −4.714 1.00 35.30 A ATOM 258 CG LYS 29 19.966 14.771 −3.921 1.00 34.23 A ATOM 259 CD LYS 29 18.712 14.066 −3.425 1.00 36.41 A ATOM 260 CE LYS 29 19.013 12.756 −2.687 1.00 37.65 A ATOM 261 NZ LYS 29 19.568 12.901 −1.303 1.00 34.69 A ATOM 262 HZ1 LYS 29 18.892 13.364 −0.654 0.00 0.00 A ATOM 263 HZ2 LYS 29 20.500 13.371 −1.289 0.00 0.00 A ATOM 264 HZ3 LYS 29 19.744 11.945 −0.943 0.00 0.00 A ATOM 265 C LYS 29 21.256 17.919 −4.735 1.00 36.56 A ATOM 266 O LYS 29 22.350 17.917 −4.171 1.00 36.77 A ATOM 267 N GLY 30 20.457 18.980 −4.787 1.00 36.51 A ATOM 268 H GLY 30 19.612 18.922 −5.279 0.00 0.00 A ATOM 269 CA GLY 30 20.797 20.232 −4.132 1.00 35.30 A ATOM 270 C GLY 30 19.829 20.532 −3.003 1.00 36.21 A ATOM 271 O GLY 30 19.037 19.664 −2.630 1.00 35.69 A ATOM 272 N LEU 31 19.871 21.748 −2.461 1.00 36.21 A ATOM 273 H LEU 31 20.460 22.432 −2.841 0.00 0.00 A ATOM 274 CA LEU 31 18.992 22.119 −1.347 1.00 36.48 A ATOM 275 CB LEU 31 19.805 22.589 −0.136 1.00 29.57 A ATOM 276 CG LEU 31 20.512 21.499 0.664 1.00 27.34 A ATOM 277 CD1 LEU 31 21.354 22.077 1.790 1.00 25.59 A ATOM 278 CD2 LEU 31 19.463 20.585 1.221 1.00 27.62 A ATOM 279 C LEU 31 17.957 23.174 −1.695 1.00 38.76 A ATOM 280 O LEU 31 18.275 24.195 −2.293 1.00 41.30 A ATOM 281 N LEU 32 16.715 22.914 −1.323 1.00 40.81 A ATOM 282 H LEU 32 16.531 22.081 −0.872 0.00 0.00 A ATOM 283 CA LEU 32 15.630 23.845 −1.566 1.00 45.91 A ATOM 284 CB LEU 32 14.316 23.089 −1.536 1.00 44.32 A ATOM 285 CG LEU 32 14.188 22.075 −2.656 1.00 45.12 A ATOM 286 CD1 LEU 32 12.850 21.384 −2.546 1.00 44.88 A ATOM 287 CD2 LEU 32 14.320 22.787 −3.992 1.00 45.65 A ATOM 288 C LEU 32 15.601 24.964 −0.515 1.00 50.68 A ATOM 289 O LEU 32 15.556 24.684 0.695 1.00 52.06 A ATOM 290 N ALA 33 15.613 26.220 −0.970 1.00 54.52 A ATOM 291 H ALA 33 15.679 26.412 −1.931 0.00 0.00 A ATOM 292 CA ALA 33 15.580 27.363 −0.059 1.00 59.97 A ATOM 293 CB ALA 33 16.803 27.324 0.865 1.00 59.56 A ATOM 294 C ALA 33 15.463 28.757 −0.722 1.00 64.08 A ATOM 295 O ALA 33 15.836 28.934 −1.889 1.00 65.41 A ATOM 296 N HIS 34 14.908 29.719 0.038 1.00 67.03 A ATOM 297 H HIS 34 14.587 29.447 0.922 0.00 0.00 A ATOM 298 CA HIS 34 14.741 31.131 −0.373 1.00 67.24 A ATOM 299 CB HIS 34 14.000 31.907 0.751 1.00 72.32 A ATOM 300 CG HIS 34 13.873 33.401 0.546 1.00 76.89 A ATOM 301 CD2 HIS 34 14.181 34.435 1.373 1.00 75.97 A ATOM 302 ND1 HIS 34 13.255 33.969 −0.552 1.00 78.35 A ATOM 303 HD1 HIS 34 12.889 33.487 −1.322 0.00 0.00 A ATOM 304 CE1 HIS 34 13.180 35.281 −0.388 1.00 76.83 A ATOM 305 NE2 HIS 34 13.733 35.588 0.772 1.00 75.92 A ATOM 306 HE2 HIS 34 13.711 36.481 1.195 0.00 0.00 A ATOM 307 C HIS 34 16.171 31.649 −0.552 1.00 65.90 A ATOM 308 O HIS 34 16.536 32.117 −1.628 1.00 65.51 A ATOM 309 N SER 35 16.973 31.511 0.506 1.00 64.16 A ATOM 310 H SER 35 16.636 31.093 1.320 0.00 0.00 A ATOM 311 CA SER 35 18.376 31.921 0.525 1.00 60.63 A ATOM 312 CB SER 35 18.865 31.959 1.980 1.00 62.00 A ATOM 313 OG SER 35 18.815 30.658 2.570 1.00 62.99 A ATOM 314 HG SER 35 19.734 30.401 2.371 0.00 0.00 A ATOM 315 C SER 35 19.153 30.857 −0.245 1.00 57.29 A ATOM 316 O SER 35 18.612 30.211 −1.139 1.00 57.11 A ATOM 317 N ASP 36 20.417 30.666 0.109 1.00 54.08 A ATOM 318 H ASP 36 20.891 31.246 0.747 0.00 0.00 A ATOM 319 CA ASP 36 21.233 29.642 −0.530 1.00 51.85 A ATOM 320 CB ASP 36 22.698 30.076 −0.565 1.00 49.85 A ATOM 321 CG ASP 36 23.241 30.373 0.801 1.00 50.76 A ATOM 322 OD1 ASP 36 24.445 30.681 0.907 1.00 51.55 A ATOM 323 OD2 ASP 36 22.458 30.302 1.775 1.00 51.70 A ATOM 324 C ASP 36 21.065 28.318 0.244 1.00 51.40 A ATOM 325 O ASP 36 21.747 27.318 −0.031 1.00 52.74 A ATOM 326 N GLY 37 20.163 28.336 1.230 1.00 48.41 A ATOM 327 H GLY 37 19.682 29.161 1.369 0.00 0.00 A ATOM 328 CA GLY 37 19.875 27.151 2.021 1.00 41.92 A ATOM 329 C GLY 37 21.020 26.572 2.826 1.00 38.34 A ATOM 330 O GLY 37 20.995 25.390 3.186 1.00 38.23 A ATOM 331 N ASP 38 21.989 27.410 3.165 1.00 33.46 A ATOM 332 H ASP 38 22.021 28.327 2.817 0.00 0.00 A ATOM 333 CA ASP 38 23.126 26.962 3.946 1.00 31.23 A ATOM 334 CB ASP 38 24.185 28.053 3.953 1.00 29.96 A ATOM 335 CG ASP 38 25.513 27.551 4.401 1.00 30.43 A ATOM 336 OD1 ASP 38 25.554 26.670 5.275 1.00 32.57 A ATOM 337 OD2 ASP 38 26.532 28.031 3.881 1.00 36.04 A ATOM 338 C ASP 38 22.695 26.609 5.376 1.00 31.85 A ATOM 339 O ASP 38 22.786 27.426 6.295 1.00 35.84 A ATOM 340 N VAL 39 22.217 25.387 5.561 1.00 30.29 A ATOM 341 H VAL 39 22.218 24.830 4.751 0.00 0.00 A ATOM 342 CA VAL 39 21.740 24.921 6.858 1.00 28.04 A ATOM 343 CB VAL 39 21.500 23.413 6.867 1.00 27.61 A ATOM 344 CG1 VAL 39 20.493 23.070 7.911 1.00 31.92 A ATOM 345 CG2 VAL 39 21.011 22.948 5.542 1.00 32.02 A ATOM 346 C VAL 39 22.688 25.208 8.001 1.00 28.76 A ATOM 347 O VAL 39 22.249 25.612 9.079 1.00 29.24 A ATOM 348 N ALA 40 23.983 25.005 7.762 1.00 27.09 A ATOM 349 H ALA 40 24.260 24.770 6.852 0.00 0.00 A ATOM 350 CA ALA 40 25.001 25.205 8.791 1.00 25.12 A ATOM 351 CB ALA 40 26.353 24.707 8.306 1.00 23.59 A ATOM 352 C ALA 40 25.110 26.652 9.225 1.00 24.93 A ATOM 353 O ALA 40 25.220 26.944 10.416 1.00 25.52 A ATOM 354 N LEU 41 25.093 27.573 8.274 1.00 23.93 A ATOM 355 H LEU 41 25.009 27.326 7.322 0.00 0.00 A ATOM 356 CA LEU 41 25.207 28.970 8.657 1.00 23.03 A ATOM 357 CB LEU 41 25.775 29.816 7.535 1.00 19.10 A ATOM 358 CG LEU 41 27.207 29.415 7.166 1.00 19.20 A ATOM 359 CD1 LEU 41 27.704 30.280 6.018 1.00 21.52 A ATOM 360 CD2 LEU 41 28.139 29.544 8.345 1.00 15.61 A ATOM 361 C LEU 41 23.909 29.531 9.215 1.00 24.96 A ATOM 362 O LEU 41 23.937 30.437 10.040 1.00 27.46 A ATOM 363 N HIS 42 22.769 28.975 8.822 1.00 24.89 A ATOM 364 H HIS 42 22.812 28.245 8.169 0.00 0.00 A ATOM 365 CA HIS 42 21.523 29.459 9.403 1.00 24.51 A ATOM 366 CB HIS 42 20.294 28.854 8.744 1.00 28.41 A ATOM 367 CG HIS 42 20.033 29.363 7.365 1.00 31.02 A ATOM 368 CD2 HIS 42 20.727 30.239 6.600 1.00 29.56 A ATOM 369 ND1 HIS 42 18.947 28.956 6.613 1.00 36.32 A ATOM 370 CE1 HIS 42 18.991 29.569 5.440 1.00 35.41 A ATOM 371 NE2 HIS 42 20.059 30.350 5.409 1.00 32.24 A ATOM 372 HE2 HIS 42 20.390 30.943 4.681 0.00 0.00 A ATOM 373 C HIS 42 21.549 29.028 10.848 1.00 23.69 A ATOM 374 O HIS 42 21.398 29.846 11.739 1.00 27.63 A ATOM 375 N ALA 43 21.825 27.753 11.087 1.00 22.23 A ATOM 376 H ALA 43 22.013 27.125 10.359 0.00 0.00 A ATOM 377 CA ALA 43 21.855 27.262 12.448 1.00 19.62 A ATOM 378 CB ALA 43 22.177 25.796 12.490 1.00 18.99 A ATOM 379 C ALA 43 22.843 28.070 13.251 1.00 21.22 A ATOM 380 O ALA 43 22.501 28.552 14.319 1.00 26.43 A ATOM 381 N LEU 44 24.026 28.328 12.703 1.00 22.40 A ATOM 382 H LEU 44 24.243 27.979 11.813 0.00 0.00 A ATOM 383 CA LEU 44 25.027 29.114 13.438 1.00 22.69 A ATOM 384 CB LEU 44 26.350 29.199 12.663 1.00 16.66 A ATOM 385 CG LEU 44 27.404 30.156 13.232 1.00 14.73 A ATOM 386 CD1 LEU 44 27.760 29.786 14.653 1.00 12.76 A ATOM 387 CD2 LEU 44 28.649 30.132 12.368 1.00 12.68 A ATOM 388 C LEU 44 24.527 30.519 13.776 1.00 24.10 A ATOM 389 O LEU 44 24.678 30.982 14.907 1.00 26.06 A ATOM 390 N THR 45 23.917 31.182 12.798 1.00 25.51 A ATOM 391 H THR 45 23.784 30.766 11.921 0.00 0.00 A ATOM 392 CA THR 45 23.398 32.538 12.964 1.00 25.86 A ATOM 393 CB THR 45 22.731 33.009 11.668 1.00 24.86 A ATOM 394 OG1 THR 45 23.692 32.962 10.604 1.00 25.33 A ATOM 395 HG1 THR 45 24.445 33.518 10.807 0.00 0.00 A ATOM 396 CG2 THR 45 22.184 34.423 11.814 1.00 24.66 A ATOM 397 C THR 45 22.402 32.642 14.121 1.00 28.14 A ATOM 398 O THR 45 22.522 33.519 14.980 1.00 30.79 A ATOM 399 N ASP 46 21.421 31.750 14.146 1.00 26.75 A ATOM 400 H ASP 46 21.329 31.089 13.423 0.00 0.00 A ATOM 401 CA ASP 46 20.434 31.743 15.205 1.00 24.52 A ATOM 402 CB ASP 46 19.475 30.598 14.994 1.00 26.82 A ATOM 403 CG ASP 46 18.305 30.970 14.149 1.00 30.17 A ATOM 404 OD1 ASP 46 17.470 30.079 13.883 1.00 34.74 A ATOM 405 OD2 ASP 46 18.208 32.143 13.761 1.00 30.76 A ATOM 406 C ASP 46 21.069 31.557 16.563 1.00 24.69 A ATOM 407 O ASP 46 20.557 32.044 17.559 1.00 25.32 A ATOM 408 N ALA 47 22.145 30.784 16.618 1.00 24.43 A ATOM 409 H ALA 47 22.469 30.367 15.789 0.00 0.00 A ATOM 410 CA ALA 47 22.808 30.536 17.882 1.00 24.93 A ATOM 411 CB ALA 47 23.874 29.500 17.724 1.00 26.61 A ATOM 412 C ALA 47 23.399 31.820 18.400 1.00 26.94 A ATOM 413 O ALA 47 23.284 32.113 19.587 1.00 28.62 A ATOM 414 N LEU 48 24.029 32.583 17.505 1.00 28.67 A ATOM 415 H LEU 48 24.078 32.259 16.579 0.00 0.00 A ATOM 416 CA LEU 48 24.651 33.870 17.852 1.00 27.90 A ATOM 417 CB LEU 48 25.496 34.380 16.687 1.00 25.91 A ATOM 418 CG LEU 48 26.744 33.557 16.351 1.00 26.67 A ATOM 419 CD1 LEU 48 27.262 33.963 14.997 1.00 25.57 A ATOM 420 CD2 LEU 48 27.821 33.745 17.426 1.00 23.31 A ATOM 421 C LEU 48 23.578 34.896 18.222 1.00 28.79 A ATOM 422 O LEU 48 23.641 35.511 19.284 1.00 32.12 A ATOM 423 N LEU 49 22.583 35.072 17.358 1.00 28.14 A ATOM 424 H LEU 49 22.582 34.567 16.522 0.00 0.00 A ATOM 425 CA LEU 49 21.487 35.993 17.643 1.00 26.15 A ATOM 426 CB LEU 49 20.460 35.970 16.518 1.00 24.50 A ATOM 427 CG LEU 49 20.932 36.598 15.215 1.00 23.51 A ATOM 428 CD1 LEU 49 19.845 36.474 14.169 1.00 22.06 A ATOM 429 CD2 LEU 49 21.297 38.055 15.456 1.00 20.33 A ATOM 430 C LEU 49 20.826 35.549 18.942 1.00 26.40 A ATOM 431 O LEU 49 20.511 36.373 19.785 1.00 28.17 A ATOM 432 N GLY 50 20.650 34.242 19.107 1.00 26.69 A ATOM 433 H GLY 50 20.931 33.637 18.399 0.00 0.00 A ATOM 434 CA GLY 50 20.048 33.700 20.313 1.00 28.15 A ATOM 435 C GLY 50 20.789 34.128 21.568 1.00 29.68 A ATOM 436 O GLY 50 20.181 34.639 22.497 1.00 33.11 A ATOM 437 N ALA 51 22.106 33.965 21.587 1.00 29.26 A ATOM 438 H ALA 51 22.542 33.541 20.817 0.00 0.00 A ATOM 439 CA ALA 51 22.901 34.359 22.737 1.00 28.13 A ATOM 440 CB ALA 51 24.307 33.854 22.588 1.00 26.67 A ATOM 441 C ALA 51 22.905 35.875 22.924 1.00 29.71 A ATOM 442 O ALA 51 23.142 36.370 24.017 1.00 32.11 A ATOM 443 N ALA 52 22.671 36.622 21.858 1.00 30.50 A ATOM 444 H ALA 52 22.536 36.190 20.987 0.00 0.00 A ATOM 445 CA ALA 52 22.653 38.078 21.956 1.00 30.50 A ATOM 446 CB ALA 52 23.080 38.696 20.638 1.00 28.66 A ATOM 447 C ALA 52 21.269 38.570 22.320 1.00 30.01 A ATOM 448 O ALA 52 21.080 39.748 22.579 1.00 34.80 A ATOM 449 N ALA 53 20.306 37.660 22.339 1.00 29.91 A ATOM 450 H ALA 53 20.523 36.727 22.124 0.00 0.00 A ATOM 451 CA ALA 53 18.904 37.971 22.632 1.00 28.51 A ATOM 452 CB ALA 53 18.760 38.647 23.976 1.00 27.64 A ATOM 453 C ALA 53 18.317 38.844 21.538 1.00 28.42 A ATOM 454 O ALA 53 17.545 39.755 21.812 1.00 31.64 A ATOM 455 N LEU 54 18.704 38.584 20.296 1.00 26.86 A ATOM 456 H LEU 54 19.336 37.854 20.138 0.00 0.00 A ATOM 457 CA LEU 54 18.191 39.355 19.183 1.00 24.75 A ATOM 458 CB LEU 54 19.329 39.848 18.288 1.00 25.73 A ATOM 459 CG LEU 54 20.369 40.761 18.962 1.00 24.74 A ATOM 460 CD1 LEU 54 21.500 41.101 18.017 1.00 20.59 A ATOM 461 CD2 LEU 54 19.698 42.018 19.421 1.00 23.57 A ATOM 462 C LEU 54 17.143 38.580 18.397 1.00 25.21 A ATOM 463 O LEU 54 16.660 39.034 17.364 1.00 27.05 A ATOM 464 N GLY 55 16.735 37.439 18.923 1.00 26.88 A ATOM 465 H GLY 55 17.102 37.093 19.768 0.00 0.00 A ATOM 466 CA GLY 55 15.704 36.664 18.265 1.00 29.06 A ATOM 467 C GLY 55 16.218 35.536 17.419 1.00 32.14 A ATOM 468 O GLY 55 16.748 34.554 17.948 1.00 31.73 A ATOM 469 N ASP 56 16.045 35.678 16.107 1.00 34.49 A ATOM 470 H ASP 56 15.606 36.460 15.722 0.00 0.00 A ATOM 471 CA ASP 56 16.468 34.675 15.145 1.00 36.60 A ATOM 472 CB ASP 56 15.489 33.490 15.144 1.00 36.58 A ATOM 473 CG ASP 56 14.094 33.861 14.653 1.00 37.68 A ATOM 474 OD1 ASP 56 13.999 34.687 13.724 1.00 37.97 A ATOM 475 OD2 ASP 56 13.090 33.310 15.169 1.00 37.56 A ATOM 476 C ASP 56 16.633 35.266 13.735 1.00 38.92 A ATOM 477 O ASP 56 16.233 36.405 13.469 1.00 40.18 A ATOM 478 N ILE 57 17.152 34.455 12.820 1.00 40.46 A ATOM 479 H ILE 57 17.280 33.536 13.084 0.00 0.00 A ATOM 480 CA ILE 57 17.418 34.860 11.447 1.00 40.58 A ATOM 481 CB ILE 57 18.151 33.714 10.672 1.00 37.87 A ATOM 482 CG2 ILE 57 17.185 32.653 10.173 1.00 36.56 A ATOM 483 CG1 ILE 57 18.925 34.277 9.499 1.00 37.95 A ATOM 484 CD1 ILE 57 19.577 33.205 8.687 1.00 40.74 A ATOM 485 C ILE 57 16.165 35.347 10.716 1.00 42.57 A ATOM 486 O ILE 57 16.182 36.405 10.093 1.00 42.45 A ATOM 487 N GLY 58 15.058 34.633 10.882 1.00 44.81 A ATOM 488 H GLY 58 15.050 33.879 11.515 0.00 0.00 A ATOM 489 CA GLY 58 13.822 35.010 10.220 1.00 50.33 A ATOM 490 C GLY 58 13.205 36.289 10.752 1.00 54.11 A ATOM 491 O GLY 58 12.212 36.779 10.218 1.00 56.15 A ATOM 492 N LYS 59 13.736 36.790 11.855 1.00 57.85 A ATOM 493 H LYS 59 14.426 36.283 12.339 0.00 0.00 A ATOM 494 CA LYS 59 13.229 38.024 12.423 1.00 61.69 A ATOM 495 CB LYS 59 13.457 38.071 13.936 1.00 64.55 A ATOM 496 CG LYS 59 13.014 39.365 14.597 1.00 67.40 A ATOM 497 CD LYS 59 13.396 39.378 16.062 1.00 71.44 A ATOM 498 CE LYS 59 13.779 40.782 16.526 1.00 75.40 A ATOM 499 NZ LYS 59 14.401 40.784 17.891 1.00 78.67 A ATOM 500 HZ1 LYS 59 14.668 41.742 18.185 0.00 0.00 A ATOM 501 HZ2 LYS 59 15.249 40.170 17.860 0.00 0.00 A ATOM 502 HZ3 LYS 59 13.715 40.392 18.565 0.00 0.00 A ATOM 503 C LYS 59 13.985 39.146 11.747 1.00 62.99 A ATOM 504 O LYS 59 13.380 40.061 11.210 1.00 65.98 A ATOM 505 N LEU 60 15.309 39.058 11.749 1.00 63.24 A ATOM 506 H LEU 60 15.724 38.273 12.166 0.00 0.00 A ATOM 507 CA LEU 60 16.133 40.082 11.120 1.00 64.25 A ATOM 508 CB LEU 60 17.598 39.892 11.495 1.00 62.01 A ATOM 509 CG LEU 60 18.060 40.343 12.873 1.00 60.09 A ATOM 510 CD1 LEU 60 17.318 39.592 13.967 1.00 57.96 A ATOM 511 CD2 LEU 60 19.562 40.113 12.955 1.00 59.64 A ATOM 512 C LEU 60 16.016 40.129 9.592 1.00 66.25 A ATOM 513 O LEU 60 15.972 41.211 9.005 1.00 67.84 A ATOM 514 N PHE 61 16.000 38.963 8.952 1.00 67.62 A ATOM 515 H PHE 61 16.024 38.131 9.459 0.00 0.00 A ATOM 516 CA PHE 61 15.920 38.890 7.500 1.00 69.09 A ATOM 517 CB PHE 61 17.234 38.341 6.923 1.00 67.05 A ATOM 518 CG PHE 61 18.454 38.726 7.710 1.00 64.58 A ATOM 519 CD1 PHE 61 18.883 40.041 7.756 1.00 63.51 A ATOM 520 CD2 PHE 61 19.144 37.772 8.449 1.00 65.04 A ATOM 521 CE1 PHE 61 19.977 40.403 8.533 1.00 64.54 A ATOM 522 CE2 PHE 61 20.241 38.123 9.231 1.00 65.04 A ATOM 523 CZ PHE 61 20.658 39.442 9.275 1.00 64.92 A ATOM 524 C PHE 61 14.761 37.991 7.077 1.00 73.13 A ATOM 525 O PHE 61 14.954 36.808 6.803 1.00 73.94 A ATOM 526 N PRO 62 13.545 38.553 6.987 1.00 76.93 A ATOM 527 CD PRO 62 13.254 39.962 7.302 1.00 78.61 A ATOM 528 CA PRO 62 12.313 37.860 6.601 1.00 80.94 A ATOM 529 CB PRO 62 11.360 39.012 6.312 1.00 78.76 A ATOM 530 CG PRO 62 11.733 39.980 7.360 1.00 78.88 A ATOM 531 C PRO 62 12.389 36.898 5.417 1.00 85.73 A ATOM 532 O PRO 62 12.815 37.256 4.313 1.00 85.79 A ATOM 533 N ASP 63 11.891 35.690 5.662 1.00 90.76 A ATOM 534 H ASP 63 11.573 35.490 6.564 0.00 0.00 A ATOM 535 CA ASP 63 11.839 34.617 4.671 1.00 94.44 A ATOM 536 CB ASP 63 11.105 33.414 5.292 1.00 94.82 A ATOM 537 CG ASP 63 11.585 32.074 4.749 1.00 94.81 A ATOM 538 OD1 ASP 63 12.810 31.886 4.583 1.00 95.75 A ATOM 539 OD2 ASP 63 10.733 31.191 4.518 1.00 94.23 A ATOM 540 C ASP 63 11.080 35.118 3.431 1.00 96.02 A ATOM 541 O ASP 63 11.437 34.811 2.288 1.00 96.14 A ATOM 542 N THR 64 10.069 35.948 3.677 1.00 97.90 A ATOM 543 H THR 64 9.857 36.179 4.600 0.00 0.00 A ATOM 544 CA THR 64 9.227 36.510 2.623 1.00 99.75 A ATOM 545 CB THR 64 7.839 36.890 3.180 1.00 100.00 A ATOM 546 OG1 THR 64 7.999 37.727 4.338 1.00 100.00 A ATOM 547 HG1 THR 64 8.175 38.629 4.046 0.00 0.00 A ATOM 548 CG2 THR 64 7.050 35.633 3.554 1.00 100.00 A ATOM 549 C THR 64 9.799 37.716 1.868 1.00 99.98 A ATOM 550 O THR 64 9.396 37.976 0.730 1.00 100.00 A ATOM 551 N ASP 65 10.693 38.471 2.506 1.00 99.66 A ATOM 552 H ASP 65 11.009 38.234 3.398 0.00 0.00 A ATOM 553 CA ASP 65 11.294 39.632 1.856 1.00 99.22 A ATOM 554 CB ASP 65 12.192 40.387 2.838 1.00 98.59 A ATOM 555 CG ASP 65 12.582 41.774 2.343 1.00 98.43 A ATOM 556 OD1 ASP 65 13.186 41.885 1.252 1.00 98.79 A ATOM 557 OD2 ASP 65 12.299 42.757 3.060 1.00 97.43 A ATOM 558 C ASP 65 12.095 39.097 0.660 1.00 99.82 A ATOM 559 O ASP 65 13.013 38.271 0.823 1.00 99.02 A ATOM 560 N PRO 66 11.716 39.521 −0.567 1.00 100.00 A ATOM 561 CD PRO 66 10.638 40.509 −0.785 1.00 100.00 A ATOM 562 CA PRO 66 12.327 39.136 −1.850 1.00 100.00 A ATOM 563 CB PRO 66 11.464 39.879 −2.879 1.00 100.00 A ATOM 564 CG PRO 66 11.002 41.098 −2.129 1.00 100.00 A ATOM 565 C PRO 66 13.828 39.405 −2.053 1.00 100.00 A ATOM 566 O PRO 66 14.459 38.752 −2.893 1.00 100.00 A ATOM 567 N ALA 67 14.401 40.339 −1.292 1.00 99.87 A ATOM 568 H ALA 67 13.867 40.834 −0.622 0.00 0.00 A ATOM 569 CA ALA 67 15.830 40.661 −1.409 1.00 99.67 A ATOM 570 CB ALA 67 16.143 41.932 −0.620 1.00 99.96 A ATOM 571 C ALA 67 16.731 39.498 −0.941 1.00 98.83 A ATOM 572 O ALA 67 17.858 39.310 −1.429 1.00 98.18 A ATOM 573 N PHE 68 16.212 38.711 −0.004 1.00 96.83 A ATOM 574 H PHE 68 15.318 38.924 0.345 0.00 0.00 A ATOM 575 CA PHE 68 16.936 37.572 0.536 1.00 94.17 A ATOM 576 CB PHE 68 16.424 37.248 1.935 1.00 93.68 A ATOM 577 CG PHE 68 16.255 38.449 2.796 1.00 92.75 A ATOM 578 CD1 PHE 68 15.087 38.642 3.509 1.00 92.82 A ATOM 579 CD2 PHE 68 17.256 39.411 2.870 1.00 92.49 A ATOM 580 CE1 PHE 68 14.912 39.784 4.289 1.00 93.37 A ATOM 581 CE2 PHE 68 17.091 40.557 3.646 1.00 93.07 A ATOM 582 CZ PHE 68 15.914 40.744 4.358 1.00 92.90 A ATOM 583 C PHE 68 16.778 36.354 −0.359 1.00 92.77 A ATOM 584 O PHE 68 17.168 35.247 0.019 1.00 92.99 A ATOM 585 N LYS 69 16.170 36.541 −1.524 1.00 90.94 A ATOM 586 H LYS 69 15.902 37.432 −1.832 0.00 0.00 A ATOM 587 CA LYS 69 15.979 35.438 −2.445 1.00 89.95 A ATOM 588 CB LYS 69 14.896 35.762 −3.469 1.00 92.31 A ATOM 589 CG LYS 69 14.495 34.562 −4.301 1.00 95.88 A ATOM 590 CD LYS 69 14.257 34.956 −5.748 1.00 99.53 A ATOM 591 CE LYS 69 14.335 33.738 −6.666 1.00 100.00 A ATOM 592 NZ LYS 69 14.309 34.114 −8.111 1.00 100.00 A ATOM 593 HZ1 LYS 69 14.382 33.251 −8.687 0.00 0.00 A ATOM 594 HZ2 LYS 69 15.104 34.750 −8.317 0.00 0.00 A ATOM 595 HZ3 LYS 69 13.408 34.593 −8.315 0.00 0.00 A ATOM 596 C LYS 69 17.306 35.129 −3.140 1.00 88.12 A ATOM 597 O LYS 69 17.767 35.883 −4.006 1.00 88.21 A ATOM 598 N GLY 70 17.916 34.024 −2.718 1.00 85.08 A ATOM 599 H GLY 70 17.533 33.522 −1.989 0.00 0.00 A ATOM 600 CA GLY 70 19.190 33.584 −3.254 1.00 79.78 A ATOM 601 C GLY 70 20.317 34.159 −2.419 1.00 76.22 A ATOM 602 O GLY 70 21.492 33.883 −2.682 1.00 76.33 A ATOM 603 N ALA 71 19.949 34.916 −1.380 1.00 72.78 A ATOM 604 H ALA 71 18.997 35.025 −1.198 0.00 0.00 A ATOM 605 CA ALA 71 20.909 35.577 −0.488 1.00 69.50 A ATOM 606 CB ALA 71 20.182 36.318 0.648 1.00 67.54 A ATOM 607 C ALA 71 22.010 34.676 0.079 1.00 66.00 A ATOM 608 O ALA 71 21.754 33.572 0.574 1.00 69.09 A ATOM 609 N ASP 72 23.237 35.175 −0.015 1.00 58.89 A ATOM 610 H ASP 72 23.377 36.064 −0.403 0.00 0.00 A ATOM 611 CA ASP 72 24.425 34.499 0.467 1.00 50.29 A ATOM 612 CB ASP 72 25.624 35.328 −0.004 1.00 49.48 A ATOM 613 CG ASP 72 26.937 34.867 0.559 1.00 51.87 A ATOM 614 OD1 ASP 72 27.069 34.752 1.787 1.00 58.78 A ATOM 615 OD2 ASP 72 27.891 34.698 −0.220 1.00 52.96 A ATOM 616 C ASP 72 24.294 34.448 1.997 1.00 46.29 A ATOM 617 O ASP 72 24.260 35.483 2.662 1.00 46.35 A ATOM 618 N SER 73 24.162 33.249 2.552 1.00 40.41 A ATOM 619 H SER 73 24.166 32.449 1.974 0.00 0.00 A ATOM 620 CA SER 73 24.021 33.107 3.988 1.00 36.55 A ATOM 621 CB SER 73 23.797 31.656 4.374 1.00 37.80 A ATOM 622 OG SER 73 22.470 31.246 4.085 1.00 39.02 A ATOM 623 HG SER 73 22.733 30.451 3.595 0.00 0.00 A ATOM 624 C SER 73 25.164 33.687 4.799 1.00 35.32 A ATOM 625 O SER 73 25.001 33.946 5.994 1.00 37.10 A ATOM 626 N ARG 74 26.329 33.854 4.186 1.00 32.72 A ATOM 627 H ARG 74 26.433 33.582 3.246 0.00 0.00 A ATOM 628 CA ARG 74 27.452 34.442 4.896 1.00 32.85 A ATOM 629 CB ARG 74 28.768 34.262 4.157 1.00 30.87 A ATOM 630 CG ARG 74 29.291 32.853 4.140 1.00 31.13 A ATOM 631 CD ARG 74 30.595 32.794 3.374 1.00 33.89 A ATOM 632 NE ARG 74 31.667 33.487 4.083 1.00 38.69 A ATOM 633 HE ARG 74 31.461 33.811 4.980 0.00 0.00 A ATOM 634 CZ ARG 74 32.892 33.690 3.606 1.00 39.76 A ATOM 635 NH1 ARG 74 33.793 34.322 4.348 1.00 43.59 A ATOM 636 HH11 ARG 74 33.521 34.627 5.278 0.00 0.00 A ATOM 637 HH12 ARG 74 34.763 34.523 4.121 0.00 0.00 A ATOM 638 NH2 ARG 74 33.215 33.284 2.387 1.00 38.65 A ATOM 639 HH21 ARG 74 32.543 32.815 1.805 0.00 0.00 A ATOM 640 HH22 ARG 74 34.144 33.422 2.032 0.00 0.00 A ATOM 641 C ARG 74 27.150 35.910 5.018 1.00 35.25 A ATOM 642 O ARG 74 27.612 36.563 5.944 1.00 37.83 A ATOM 643 N GLU 75 26.396 36.449 4.068 1.00 38.00 A ATOM 644 H GLU 75 26.107 35.914 3.289 0.00 0.00 A ATOM 645 CA GLU 75 26.025 37.855 4.137 1.00 41.91 A ATOM 646 CB GLU 75 25.272 38.298 2.900 1.00 47.23 A ATOM 647 CG GLU 75 26.137 38.858 1.805 1.00 57.23 A ATOM 648 CD GLU 75 25.298 39.591 0.772 1.00 64.29 A ATOM 649 OE1 GLU 75 25.021 40.792 0.997 1.00 67.70 A ATOM 650 OE2 GLU 75 24.890 38.965 −0.239 1.00 67.50 A ATOM 651 C GLU 75 25.140 38.052 5.352 1.00 40.94 A ATOM 652 O GLU 75 25.371 38.949 6.155 1.00 43.39 A ATOM 653 N LEU 76 24.134 37.202 5.501 1.00 38.04 A ATOM 654 H LEU 76 24.001 36.521 4.806 0.00 0.00 A ATOM 655 CA LEU 76 23.254 37.302 6.650 1.00 35.70 A ATOM 656 CB LEU 76 22.138 36.271 6.568 1.00 39.63 A ATOM 657 CG LEU 76 21.312 36.292 5.282 1.00 42.54 A ATOM 658 CD1 LEU 76 20.119 35.376 5.446 1.00 44.33 A ATOM 659 CD2 LEU 76 20.837 37.701 4.985 1.00 45.69 A ATOM 660 C LEU 76 24.059 37.080 7.916 1.00 33.52 A ATOM 661 O LEU 76 23.874 37.784 8.898 1.00 34.49 A ATOM 662 N LEU 77 24.965 36.111 7.894 1.00 31.57 A ATOM 663 H LEU 77 25.086 35.561 7.093 0.00 0.00 A ATOM 664 CA LEU 77 25.777 35.842 9.067 1.00 30.39 A ATOM 665 CB LEU 77 26.742 34.685 8.816 1.00 28.75 A ATOM 666 CG LEU 77 27.762 34.433 9.937 1.00 28.05 A ATOM 667 CD1 LEU 77 27.044 34.201 11.255 1.00 25.52 A ATOM 668 CD2 LEU 77 28.659 33.258 9.589 1.00 22.53 A ATOM 669 C LEU 77 26.556 37.075 9.496 1.00 31.14 A ATOM 670 O LEU 77 26.525 37.455 10.662 1.00 32.46 A ATOM 671 N ARG 78 27.223 37.722 8.549 1.00 32.65 A ATOM 672 H ARG 78 27.191 37.393 7.628 0.00 0.00 A ATOM 673 CA ARG 78 28.021 38.900 8.866 1.00 34.44 A ATOM 674 CB ARG 78 28.841 39.339 7.657 1.00 34.46 A ATOM 675 CG ARG 78 29.878 38.331 7.209 1.00 37.09 A ATOM 676 CD ARG 78 30.672 38.838 6.015 1.00 40.02 A ATOM 677 NE ARG 78 30.774 37.832 4.958 1.00 48.15 A ATOM 678 HE ARG 78 31.366 37.072 5.199 0.00 0.00 A ATOM 679 CZ ARG 78 30.091 37.883 3.815 1.00 51.62 A ATOM 680 NH1 ARG 78 30.229 36.923 2.897 1.00 54.51 A ATOM 681 HH11 ARG 78 30.817 36.139 3.091 0.00 0.00 A ATOM 682 HH12 ARG 78 29.703 36.895 2.035 0.00 0.00 A ATOM 683 NH2 ARG 78 29.263 38.903 3.589 1.00 53.87 A ATOM 684 HH21 ARG 78 29.151 39.621 4.281 0.00 0.00 A ATOM 685 HH22 ARG 78 28.696 38.979 2.758 0.00 0.00 A ATOM 686 C ARG 78 27.213 40.068 9.426 1.00 35.38 A ATOM 687 O ARG 78 27.694 40.779 10.304 1.00 37.61 A ATOM 688 N GLU 79 25.992 40.256 8.928 1.00 35.23 A ATOM 689 H GLU 79 25.671 39.668 8.212 0.00 0.00 A ATOM 690 CA GLU 79 25.115 41.323 9.397 1.00 36.05 A ATOM 691 CB GLU 79 23.888 41.457 8.492 1.00 37.93 A ATOM 692 CG GLU 79 22.874 42.523 8.922 1.00 43.20 A ATOM 693 CD GLU 79 23.438 43.957 8.978 1.00 49.20 A ATOM 694 OE1 GLU 79 24.641 44.191 8.707 1.00 52.30 A ATOM 695 OE2 GLU 79 22.657 44.874 9.305 1.00 50.39 A ATOM 696 C GLU 79 24.666 41.023 10.818 1.00 38.06 A ATOM 697 O GLU 79 24.827 41.850 11.716 1.00 40.86 A ATOM 698 N ALA 80 24.101 39.837 11.021 1.00 37.90 A ATOM 699 H ALA 80 23.991 39.234 10.255 0.00 0.00 A ATOM 700 CA ALA 80 23.653 39.421 12.335 1.00 35.54 A ATOM 701 CB ALA 80 23.245 37.981 12.306 1.00 36.59 A ATOM 702 C ALA 80 24.800 39.616 13.308 1.00 36.02 A ATOM 703 O ALA 80 24.589 40.058 14.433 1.00 37.90 A ATOM 704 N TRP 81 26.021 39.335 12.857 1.00 34.84 A ATOM 705 H TRP 81 26.136 38.989 11.946 0.00 0.00 A ATOM 706 CA TRP 81 27.202 39.501 13.702 1.00 34.08 A ATOM 707 CB TRP 81 28.410 38.781 13.096 1.00 28.57 A ATOM 708 CG TRP 81 29.659 38.869 13.918 1.00 25.44 A ATOM 709 CD2 TRP 81 29.830 38.498 15.301 1.00 24.78 A ATOM 710 CE2 TRP 81 31.162 38.794 15.648 1.00 23.97 A ATOM 711 CE3 TRP 81 28.988 37.948 16.275 1.00 25.49 A ATOM 712 CD1 TRP 81 30.855 39.346 13.506 1.00 26.77 A ATOM 713 NE1 TRP 81 31.765 39.309 14.536 1.00 27.33 A ATOM 714 HE1 TRP 81 32.716 39.564 14.484 0.00 0.00 A ATOM 715 CZ2 TRP 81 31.675 38.563 16.924 1.00 22.40 A ATOM 716 CZ3 TRP 81 29.498 37.717 17.544 1.00 23.10 A ATOM 717 CH2 TRP 81 30.830 38.025 17.855 1.00 23.72 A ATOM 718 C TRP 81 27.513 40.981 13.943 1.00 37.02 A ATOM 719 O TRP 81 27.911 41.367 15.041 1.00 37.25 A ATOM 720 N ARG 82 27.320 41.814 12.926 1.00 39.86 A ATOM 721 H ARG 82 27.011 41.462 12.064 0.00 0.00 A ATOM 722 CA ARG 82 27.571 43.242 13.065 1.00 41.81 A ATOM 723 CB ARG 82 27.288 43.978 11.760 1.00 44.88 A ATOM 724 CG ARG 82 27.469 45.492 11.862 1.00 51.33 A ATOM 725 CD ARG 82 26.946 46.249 10.625 1.00 55.23 A ATOM 726 NE ARG 82 25.485 46.234 10.481 1.00 56.62 A ATOM 727 HE ARG 82 25.149 45.720 9.704 0.00 0.00 A ATOM 728 CZ ARG 82 24.636 46.835 11.309 1.00 57.16 A ATOM 729 NH1 ARG 82 23.333 46.763 11.082 1.00 58.31 A ATOM 730 HH11 ARG 82 23.054 46.251 10.259 0.00 0.00 A ATOM 731 HH12 ARG 82 22.619 47.176 11.639 0.00 0.00 A ATOM 732 NH2 ARG 82 25.089 47.494 12.371 1.00 58.27 A ATOM 733 HH21 ARG 82 26.076 47.534 12.546 0.00 0.00 A ATOM 734 HH22 ARG 82 24.487 47.959 13.020 0.00 0.00 A ATOM 735 C ARG 82 26.634 43.770 14.130 1.00 43.13 A ATOM 736 O ARG 82 27.050 44.464 15.060 1.00 44.01 A ATOM 737 N ARG 83 25.364 43.422 13.988 1.00 43.63 A ATOM 738 H ARG 83 25.125 42.843 13.239 0.00 0.00 A ATOM 739 CA ARG 83 24.345 43.853 14.923 1.00 45.45 A ATOM 740 CB ARG 83 22.979 43.373 14.459 1.00 46.37 A ATOM 741 CG ARG 83 22.706 43.775 13.048 1.00 52.37 A ATOM 742 CD ARG 83 21.240 43.723 12.718 1.00 60.02 A ATOM 743 NE ARG 83 21.063 44.018 11.303 1.00 66.19 A ATOM 744 HE ARG 83 21.906 44.111 10.818 0.00 0.00 A ATOM 745 CZ ARG 83 19.895 44.084 10.671 1.00 69.32 A ATOM 746 NH1 ARG 83 19.870 44.358 9.368 1.00 72.83 A ATOM 747 HH11 ARG 83 20.769 44.495 8.908 0.00 0.00 A ATOM 748 HH12 ARG 83 19.046 44.414 8.805 0.00 0.00 A ATOM 749 NH2 ARG 83 18.761 43.870 11.334 1.00 72.50 A ATOM 750 HH21 ARG 83 18.789 43.652 12.313 0.00 0.00 A ATOM 751 HH22 ARG 83 17.859 43.892 10.894 0.00 0.00 A ATOM 752 C ARG 83 24.636 43.347 16.325 1.00 46.09 A ATOM 753 O ARG 83 24.457 44.079 17.310 1.00 48.29 A ATOM 754 N ILE 84 25.114 42.110 16.414 1.00 43.31 A ATOM 755 H ILE 84 25.236 41.576 15.602 0.00 0.00 A ATOM 756 CA ILE 84 25.425 41.522 17.702 1.00 41.01 A ATOM 757 CB ILE 84 25.775 40.028 17.554 1.00 41.01 A ATOM 758 CG2 ILE 84 26.346 39.478 18.852 1.00 39.70 A ATOM 759 CG1 ILE 84 24.530 39.242 17.135 1.00 37.86 A ATOM 760 CD1 ILE 84 24.825 37.844 16.710 1.00 35.45 A ATOM 761 C ILE 84 26.560 42.277 18.376 1.00 41.06 A ATOM 762 O ILE 84 26.479 42.606 19.554 1.00 41.58 A ATOM 763 N GLN 85 27.600 42.591 17.619 1.00 41.70 A ATOM 764 H GLN 85 27.599 42.334 16.675 0.00 0.00 A ATOM 765 CA GLN 85 28.739 43.305 18.176 1.00 44.62 A ATOM 766 CB GLN 85 29.852 43.428 17.146 1.00 46.34 A ATOM 767 CG GLN 85 30.418 42.104 16.693 1.00 51.43 A ATOM 768 CD GLN 85 31.683 42.268 15.880 1.00 54.36 A ATOM 769 OE1 GLN 85 32.789 42.110 16.397 1.00 57.50 A ATOM 770 NE2 GLN 85 31.530 42.587 14.599 1.00 56.44 A ATOM 771 HE21 GLN 85 30.623 42.693 14.249 0.00 0.00 A ATOM 772 HE22 GLN 85 32.349 42.692 14.078 0.00 0.00 A ATOM 773 C GLN 85 28.338 44.687 18.651 1.00 45.56 A ATOM 774 O GLN 85 28.828 45.167 19.675 1.00 46.65 A ATOM 775 N ALA 86 27.461 45.327 17.885 1.00 45.95 A ATOM 776 H ALA 86 27.146 44.889 17.066 0.00 0.00 A ATOM 777 CA ALA 86 26.965 46.658 18.207 1.00 45.73 A ATOM 778 CB ALA 86 26.020 47.146 17.136 1.00 46.24 A ATOM 779 C ALA 86 26.253 46.628 19.538 1.00 46.82 A ATOM 780 O ALA 86 26.351 47.575 20.303 1.00 50.37 A ATOM 781 N LYS 87 25.534 45.541 19.818 1.00 47.14 A ATOM 782 H LYS 87 25.465 44.820 19.156 0.00 0.00 A ATOM 783 CA LYS 87 24.830 45.409 21.091 1.00 45.26 A ATOM 784 CB LYS 87 23.826 44.247 21.043 1.00 46.60 A ATOM 785 CG LYS 87 22.704 44.342 22.089 1.00 51.56 A ATOM 786 CD LYS 87 21.957 43.004 22.311 1.00 53.53 A ATOM 787 CE LYS 87 20.940 43.086 23.475 1.00 54.41 A ATOM 788 NZ LYS 87 20.820 41.817 24.280 1.00 52.49 A ATOM 789 HZ1 LYS 87 20.144 41.923 25.083 0.00 0.00 A ATOM 790 HZ2 LYS 87 21.737 41.574 24.700 0.00 0.00 A ATOM 791 HZ3 LYS 87 20.526 41.020 23.682 0.00 0.00 A ATOM 792 C LYS 87 25.865 45.210 22.220 1.00 44.28 A ATOM 793 O LYS 87 25.503 45.017 23.380 1.00 44.29 A ATOM 794 N GLY 88 27.149 45.231 21.861 1.00 42.24 A ATOM 795 H GLY 88 27.420 45.316 20.936 0.00 0.00 A ATOM 796 CA GLY 88 28.214 45.100 22.832 1.00 41.90 A ATOM 797 C GLY 88 28.833 43.734 23.059 1.00 44.70 A ATOM 798 O GLY 88 29.646 43.574 23.972 1.00 47.95 A ATOM 799 N TYR 89 28.523 42.750 22.224 1.00 44.81 A ATOM 800 H TYR 89 27.952 42.926 21.450 0.00 0.00 A ATOM 801 CA TYR 89 29.079 41.418 22.442 1.00 41.14 A ATOM 802 CB TYR 89 28.023 40.353 22.151 1.00 39.42 A ATOM 803 CG TYR 89 26.771 40.490 22.978 1.00 37.02 A ATOM 804 CD1 TYR 89 25.698 41.242 22.516 1.00 37.68 A ATOM 805 CE1 TYR 89 24.520 41.335 23.242 1.00 39.43 A ATOM 806 CD2 TYR 89 26.639 39.836 24.202 1.00 34.82 A ATOM 807 CE2 TYR 89 25.464 39.924 24.943 1.00 36.55 A ATOM 808 CZ TYR 89 24.402 40.674 24.451 1.00 40.43 A ATOM 809 OH TYR 89 23.205 40.763 25.140 1.00 44.43 A ATOM 810 HH TYR 89 23.317 40.299 25.977 0.00 0.00 A ATOM 811 C TYR 89 30.343 41.116 21.653 1.00 40.19 A ATOM 812 O TYR 89 30.662 41.801 20.686 1.00 40.57 A ATOM 813 N THR 90 31.081 40.113 22.118 1.00 39.81 A ATOM 814 H THR 90 30.797 39.650 22.935 0.00 0.00 A ATOM 815 CA THR 90 32.303 39.646 21.472 1.00 40.28 A ATOM 816 CB THR 90 33.575 40.028 22.253 1.00 40.25 A ATOM 817 OG1 THR 90 33.448 39.634 23.623 1.00 44.55 A ATOM 818 HG1 THR 90 32.759 40.181 24.018 0.00 0.00 A ATOM 819 CG2 THR 90 33.794 41.500 22.195 1.00 40.88 A ATOM 820 C THR 90 32.173 38.135 21.446 1.00 38.82 A ATOM 821 O THR 90 31.545 37.557 22.333 1.00 39.78 A ATOM 822 N LEU 91 32.759 37.498 20.443 1.00 36.74 A ATOM 823 H LEU 91 33.280 37.999 19.785 0.00 0.00 A ATOM 824 CA LEU 91 32.665 36.049 20.311 1.00 35.28 A ATOM 825 CB LEU 91 33.105 35.620 18.917 1.00 29.08 A ATOM 826 CG LEU 91 32.733 34.201 18.528 1.00 25.21 A ATOM 827 CD1 LEU 91 31.266 34.188 18.173 1.00 27.56 A ATOM 828 CD2 LEU 91 33.541 33.763 17.346 1.00 23.92 A ATOM 829 C LEU 91 33.467 35.257 21.340 1.00 37.01 A ATOM 830 O LEU 91 34.619 35.578 21.620 1.00 40.47 A ATOM 831 N GLY 92 32.836 34.238 21.915 1.00 37.24 A ATOM 832 H GLY 92 31.901 34.081 21.688 0.00 0.00 A ATOM 833 CA GLY 92 33.504 33.369 22.867 1.00 34.94 A ATOM 834 C GLY 92 33.987 32.243 21.979 1.00 34.60 A ATOM 835 O GLY 92 35.179 32.068 21.775 1.00 38.02 A ATOM 836 N ASN 93 33.039 31.511 21.407 1.00 32.07 A ATOM 837 H ASN 93 32.098 31.713 21.597 0.00 0.00 A ATOM 838 CA ASN 93 33.326 30.424 20.482 1.00 26.94 A ATOM 839 CB ASN 93 34.199 29.357 21.108 1.00 27.02 A ATOM 840 CG ASN 93 33.450 28.492 22.078 1.00 29.80 A ATOM 841 OD1 ASN 93 33.345 27.286 21.888 1.00 28.34 A ATOM 842 ND2 ASN 93 32.945 29.098 23.144 1.00 33.69 A ATOM 843 HD21 ASN 93 33.112 30.057 23.247 0.00 0.00 A ATOM 844 HD22 ASN 93 32.424 28.566 23.771 0.00 0.00 A ATOM 845 C ASN 93 32.022 29.808 20.034 1.00 25.91 A ATOM 846 O ASN 93 30.979 29.998 20.669 1.00 23.90 A ATOM 847 N VAL 94 32.081 29.102 18.917 1.00 25.02 A ATOM 848 H VAL 94 32.941 28.985 18.452 0.00 0.00 A ATOM 849 CA VAL 94 30.917 28.447 18.356 1.00 24.27 A ATOM 850 CB VAL 94 30.448 29.163 17.071 1.00 23.55 A ATOM 851 CG1 VAL 94 30.331 30.654 17.322 1.00 22.32 A ATOM 852 CG2 VAL 94 31.406 28.903 15.943 1.00 21.89 A ATOM 853 C VAL 94 31.265 26.997 18.031 1.00 24.45 A ATOM 854 O VAL 94 32.449 26.645 17.868 1.00 27.29 A ATOM 855 N ASP 95 30.240 26.154 18.013 1.00 23.44 A ATOM 856 H ASP 95 29.338 26.473 18.231 0.00 0.00 A ATOM 857 CA ASP 95 30.392 24.745 17.688 1.00 21.25 A ATOM 858 CB ASP 95 30.422 23.884 18.939 1.00 23.01 A ATOM 859 CG ASP 95 30.791 22.452 18.639 1.00 26.62 A ATOM 860 OD1 ASP 95 30.651 21.578 19.506 1.00 29.80 A ATOM 861 OD2 ASP 95 31.223 22.167 17.513 1.00 32.05 A ATOM 862 C ASP 95 29.179 24.382 16.863 1.00 22.63 A ATOM 863 O ASP 95 28.036 24.684 17.259 1.00 25.02 A ATOM 864 N VAL 96 29.430 23.797 15.694 1.00 19.17 A ATOM 865 H VAL 96 30.368 23.615 15.474 0.00 0.00 A ATOM 866 CA VAL 96 28.375 23.395 14.769 1.00 17.05 A ATOM 867 CB VAL 96 28.592 24.083 13.407 1.00 15.66 A ATOM 868 CG1 VAL 96 27.452 23.799 12.455 1.00 14.07 A ATOM 869 CG2 VAL 96 28.738 25.563 13.606 1.00 12.94 A ATOM 870 C VAL 96 28.339 21.859 14.598 1.00 18.22 A ATOM 871 O VAL 96 29.372 21.181 14.637 1.00 20.48 A ATOM 872 N THR 97 27.151 21.299 14.459 1.00 17.29 A ATOM 873 H THR 97 26.346 21.854 14.443 0.00 0.00 A ATOM 874 CA THR 97 27.014 19.872 14.283 1.00 19.85 A ATOM 875 CB THR 97 26.326 19.235 15.476 1.00 19.40 A ATOM 876 OG1 THR 97 27.101 19.467 16.656 1.00 25.91 A ATOM 877 HG1 THR 97 27.890 18.953 16.453 0.00 0.00 A ATOM 878 CG2 THR 97 26.193 17.751 15.264 1.00 17.54 A ATOM 879 C THR 97 26.105 19.693 13.097 1.00 23.19 A ATOM 880 O THR 97 24.924 20.017 13.192 1.00 28.25 A ATOM 881 N ILE 98 26.659 19.260 11.969 1.00 22.00 A ATOM 882 H ILE 98 27.616 19.070 11.946 0.00 0.00 A ATOM 883 CA ILE 98 25.885 19.032 10.753 1.00 20.74 A ATOM 884 CB ILE 98 26.765 19.161 9.514 1.00 21.16 A ATOM 885 CG2 ILE 98 25.971 18.822 8.266 1.00 17.85 A ATOM 886 CG1 ILE 98 27.372 20.563 9.462 1.00 20.63 A ATOM 887 CD1 ILE 98 28.524 20.693 8.513 1.00 21.51 A ATOM 888 C ILE 98 25.366 17.612 10.820 1.00 22.10 A ATOM 889 O ILE 98 26.138 16.671 11.029 1.00 26.94 A ATOM 890 N ILE 99 24.062 17.451 10.684 1.00 20.82 A ATOM 891 H ILE 99 23.482 18.216 10.495 0.00 0.00 A ATOM 892 CA ILE 99 23.460 16.130 10.752 1.00 21.43 A ATOM 893 CB ILE 99 22.244 16.135 11.687 1.00 17.80 A ATOM 894 CG2 ILE 99 21.659 14.770 11.782 1.00 14.32 A ATOM 895 CG1 ILE 99 22.677 16.586 13.076 1.00 18.10 A ATOM 896 CD1 ILE 99 21.577 17.117 13.907 1.00 15.38 A ATOM 897 C ILE 99 23.039 15.784 9.340 1.00 23.75 A ATOM 898 O ILE 99 22.059 16.316 8.841 1.00 26.97 A ATOM 899 N ALA 100 23.814 14.938 8.676 1.00 24.64 A ATOM 900 H ALA 100 24.611 14.553 9.104 0.00 0.00 A ATOM 901 CA ALA 100 23.513 14.548 7.310 1.00 26.07 A ATOM 902 CB ALA 100 24.136 15.531 6.343 1.00 25.49 A ATOM 903 C ALA 100 24.065 13.159 7.064 1.00 29.22 A ATOM 904 O ALA 100 25.136 12.819 7.573 1.00 30.46 A ATOM 905 N GLN 101 23.305 12.343 6.334 1.00 29.41 A ATOM 906 H GLN 101 22.448 12.686 6.001 0.00 0.00 A ATOM 907 CA GLN 101 23.718 10.977 6.003 1.00 29.10 A ATOM 908 CB GLN 101 22.516 10.180 5.486 1.00 31.28 A ATOM 909 CG GLN 101 22.748 8.697 5.291 1.00 30.93 A ATOM 910 CD GLN 101 22.941 7.981 6.592 1.00 32.69 A ATOM 911 OE1 GLN 101 23.689 7.010 6.677 1.00 38.81 A ATOM 912 NE2 GLN 101 22.265 8.452 7.627 1.00 33.76 A ATOM 913 HE21 GLN 101 21.629 9.188 7.509 0.00 0.00 A ATOM 914 HE22 GLN 101 22.475 8.030 8.481 0.00 0.00 A ATOM 915 C GLN 101 24.779 11.078 4.918 1.00 27.91 A ATOM 916 O GLN 101 25.688 10.262 4.827 1.00 29.56 A ATOM 917 N ALA 102 24.620 12.088 4.079 1.00 28.48 A ATOM 918 H ALA 102 23.852 12.693 4.164 0.00 0.00 A ATOM 919 CA ALA 102 25.529 12.375 2.986 1.00 27.81 A ATOM 920 CB ALA 102 25.379 11.347 1.908 1.00 26.45 A ATOM 921 C ALA 102 25.083 13.737 2.487 1.00 28.36 A ATOM 922 O ALA 102 23.899 14.070 2.616 1.00 29.75 A ATOM 923 N PRO 103 25.974 14.487 1.804 1.00 28.84 A ATOM 924 CD PRO 103 25.591 15.762 1.164 1.00 28.31 A ATOM 925 CA PRO 103 27.359 14.139 1.465 1.00 28.46 A ATOM 926 CB PRO 103 27.719 15.186 0.409 1.00 25.60 A ATOM 927 CG PRO 103 26.919 16.358 0.801 1.00 25.38 A ATOM 928 C PRO 103 28.347 14.116 2.628 1.00 31.59 A ATOM 929 O PRO 103 27.978 14.392 3.772 1.00 35.44 A ATOM 930 N LYS 104 29.593 13.740 2.333 1.00 32.69 A ATOM 931 H LYS 104 29.817 13.535 1.404 0.00 0.00 A ATOM 932 CA LYS 104 30.657 13.662 3.340 1.00 30.58 A ATOM 933 CB LYS 104 31.821 12.831 2.798 1.00 32.54 A ATOM 934 CG LYS 104 32.845 12.424 3.840 1.00 37.79 A ATOM 935 CD LYS 104 32.225 11.458 4.827 1.00 45.14 A ATOM 936 CE LYS 104 33.218 10.983 5.881 1.00 49.57 A ATOM 937 NZ LYS 104 32.616 9.902 6.738 1.00 54.87 A ATOM 938 HZ1 LYS 104 32.368 9.088 6.139 0.00 0.00 A ATOM 939 HZ2 LYS 104 31.761 10.242 7.223 0.00 0.00 A ATOM 940 HZ3 LYS 104 33.311 9.600 7.452 0.00 0.00 A ATOM 941 C LYS 104 31.136 15.073 3.641 1.00 30.14 A ATOM 942 O LYS 104 31.777 15.709 2.804 1.00 34.01 A ATOM 943 N MET 105 30.830 15.568 4.826 1.00 25.53 A ATOM 944 H MET 105 30.282 15.038 5.433 0.00 0.00 A ATOM 945 CA MET 105 31.220 16.908 5.175 1.00 22.89 A ATOM 946 CB MET 105 30.408 17.383 6.366 1.00 22.69 A ATOM 947 CG MET 105 28.914 17.332 6.160 1.00 25.26 A ATOM 948 SD MET 105 28.444 18.320 4.749 1.00 27.75 A ATOM 949 CE MET 105 26.705 17.837 4.522 1.00 22.62 A ATOM 950 C MET 105 32.675 16.990 5.539 1.00 24.55 A ATOM 951 O MET 105 33.337 17.980 5.260 1.00 28.11 A ATOM 952 N LEU 106 33.202 15.917 6.086 1.00 25.36 A ATOM 953 H LEU 106 32.664 15.120 6.118 0.00 0.00 A ATOM 954 CA LEU 106 34.572 15.931 6.569 1.00 29.44 A ATOM 955 CB LEU 106 35.067 14.523 6.881 1.00 33.70 A ATOM 956 CG LEU 106 36.272 14.558 7.833 1.00 37.95 A ATOM 957 CD1 LEU 106 35.946 15.379 9.101 1.00 38.15 A ATOM 958 CD2 LEU 106 36.670 13.140 8.204 1.00 40.76 A ATOM 959 C LEU 106 35.654 16.702 5.825 1.00 29.32 A ATOM 960 O LEU 106 36.290 17.581 6.387 1.00 31.29 A ATOM 961 N PRO 107 35.876 16.399 4.553 1.00 29.19 A ATOM 962 CD PRO 107 35.246 15.384 3.694 1.00 29.61 A ATOM 963 CA PRO 107 36.923 17.129 3.835 1.00 29.15 A ATOM 964 CB PRO 107 36.976 16.394 2.496 1.00 30.23 A ATOM 965 CG PRO 107 35.576 15.890 2.320 1.00 28.09 A ATOM 966 C PRO 107 36.714 18.626 3.636 1.00 29.69 A ATOM 967 O PRO 107 37.662 19.355 3.328 1.00 29.34 A ATOM 968 N HIS 108 35.476 19.081 3.794 1.00 30.02 A ATOM 969 H HIS 108 34.783 18.465 4.109 0.00 0.00 A ATOM 970 CA HIS 108 35.138 20.487 3.586 1.00 29.58 A ATOM 971 CB HIS 108 33.765 20.575 2.947 1.00 27.33 A ATOM 972 CG HIS 108 33.623 19.716 1.738 1.00 26.43 A ATOM 973 CD2 HIS 108 32.974 18.545 1.550 1.00 28.75 A ATOM 974 ND1 HIS 108 34.233 20.012 0.540 1.00 28.00 A ATOM 975 HD1 HIS 108 34.717 20.839 0.335 0.00 0.00 A ATOM 976 CE1 HIS 108 33.970 19.058 −0.336 1.00 27.12 A ATOM 977 NE2 HIS 108 33.208 18.155 0.253 1.00 31.32 A ATOM 978 HE2 HIS 108 32.838 17.343 −0.163 0.00 0.00 A ATOM 979 C HIS 108 35.161 21.340 4.843 1.00 30.69 A ATOM 980 O HIS 108 35.093 22.569 4.779 1.00 32.65 A ATOM 981 N ILE 109 35.302 20.697 5.987 1.00 28.24 A ATOM 982 H ILE 109 35.411 19.721 5.996 0.00 0.00 A ATOM 983 CA ILE 109 35.298 21.413 7.234 1.00 23.92 A ATOM 984 CB ILE 109 35.141 20.442 8.395 1.00 22.78 A ATOM 985 CG2 ILE 109 35.385 21.131 9.708 1.00 19.58 A ATOM 986 CG1 ILE 109 33.726 19.857 8.338 1.00 20.82 A ATOM 987 CD1 ILE 109 33.548 18.605 9.093 1.00 21.50 A ATOM 988 C ILE 109 36.402 22.425 7.451 1.00 26.23 A ATOM 989 O ILE 109 36.133 23.509 7.958 1.00 32.63 A ATOM 990 N PRO 110 37.652 22.124 7.065 1.00 26.64 A ATOM 991 CD PRO 110 38.229 20.895 6.505 1.00 27.77 A ATOM 992 CA PRO 110 38.704 23.125 7.282 1.00 25.96 A ATOM 993 CB PRO 110 39.905 22.494 6.608 1.00 24.86 A ATOM 994 CG PRO 110 39.689 21.056 6.846 1.00 24.40 A ATOM 995 C PRO 110 38.341 24.434 6.607 1.00 27.69 A ATOM 996 O PRO 110 38.423 25.511 7.215 1.00 27.07 A ATOM 997 N GLN 111 37.909 24.321 5.352 1.00 29.37 A ATOM 998 H GLN 111 37.856 23.431 4.947 0.00 0.00 A ATOM 999 CA GLN 111 37.500 25.481 4.566 1.00 29.01 A ATOM 1000 CB GLN 111 37.243 25.071 3.120 1.00 26.32 A ATOM 1001 CG GLN 111 37.017 26.226 2.172 1.00 24.89 A ATOM 1002 CD GLN 111 38.087 27.278 2.259 1.00 23.81 A ATOM 1003 OE1 GLN 111 37.789 28.452 2.372 1.00 31.55 A ATOM 1004 NE2 GLN 111 39.338 26.867 2.229 1.00 26.26 A ATOM 1005 HE21 GLN 111 39.484 25.910 2.210 0.00 0.00 A ATOM 1006 HE22 GLN 111 40.024 27.571 2.227 0.00 0.00 A ATOM 1007 C GLN 111 36.259 26.131 5.182 1.00 30.54 A ATOM 1008 O GLN 111 36.150 27.351 5.196 1.00 35.14 A ATOM 1009 N MET 112 35.333 25.320 5.696 1.00 30.78 A ATOM 1010 H MET 112 35.453 24.352 5.634 0.00 0.00 A ATOM 1011 CA MET 112 34.124 25.831 6.345 1.00 27.53 A ATOM 1012 CB MET 112 33.280 24.694 6.913 1.00 27.13 A ATOM 1013 CG MET 112 32.235 24.127 5.984 1.00 25.22 A ATOM 1014 SD MET 112 31.275 22.888 6.846 1.00 25.29 A ATOM 1015 CE MET 112 30.638 22.029 5.536 1.00 24.12 A ATOM 1016 C MET 112 34.560 26.700 7.500 1.00 28.92 A ATOM 1017 O MET 112 34.046 27.804 7.677 1.00 31.65 A ATOM 1018 N ARG 113 35.529 26.211 8.274 1.00 28.19 A ATOM 1019 H ARG 113 35.910 25.342 8.057 0.00 0.00 A ATOM 1020 CA ARG 113 36.040 26.957 9.426 1.00 29.54 A ATOM 1021 CB ARG 113 36.968 26.099 10.270 1.00 25.68 A ATOM 1022 CG ARG 113 36.273 25.006 10.983 1.00 23.70 A ATOM 1023 CD ARG 113 37.267 24.163 11.680 1.00 22.63 A ATOM 1024 NE ARG 113 37.843 24.852 12.819 1.00 24.17 A ATOM 1025 HE ARG 113 37.310 25.589 13.199 0.00 0.00 A ATOM 1026 CZ ARG 113 39.027 24.549 13.340 1.00 26.90 A ATOM 1027 NH1 ARG 113 39.487 25.205 14.401 1.00 24.81 A ATOM 1028 HH11 ARG 113 38.897 25.929 14.799 0.00 0.00 A ATOM 1029 HH12 ARG 113 40.350 25.021 14.873 0.00 0.00 A ATOM 1030 NH2 ARG 113 39.776 23.618 12.760 1.00 27.84 A ATOM 1031 HH21 ARG 113 39.427 23.147 11.950 0.00 0.00 A ATOM 1032 HH22 ARG 113 40.662 23.354 13.138 0.00 0.00 A ATOM 1033 C ARG 113 36.761 28.246 9.060 1.00 31.05 A ATOM 1034 O ARG 113 36.826 29.161 9.869 1.00 33.27 A ATOM 1035 N VAL 114 37.350 28.293 7.871 1.00 31.23 A ATOM 1036 H VAL 114 37.314 27.501 7.296 0.00 0.00 A ATOM 1037 CA VAL 114 38.063 29.476 7.405 1.00 29.99 A ATOM 1038 CB VAL 114 38.876 29.140 6.155 1.00 29.99 A ATOM 1039 CG1 VAL 114 39.383 30.393 5.498 1.00 29.97 A ATOM 1040 CG2 VAL 114 40.021 28.209 6.522 1.00 29.75 A ATOM 1041 C VAL 114 37.057 30.581 7.092 1.00 31.42 A ATOM 1042 O VAL 114 37.240 31.737 7.484 1.00 33.80 A ATOM 1043 N PHE 115 35.990 30.207 6.397 1.00 29.02 A ATOM 1044 H PHE 115 35.925 29.271 6.099 0.00 0.00 A ATOM 1045 CA PHE 115 34.933 31.135 6.048 1.00 27.18 A ATOM 1046 CB PHE 115 33.887 30.422 5.214 1.00 23.61 A ATOM 1047 CG PHE 115 34.290 30.215 3.806 1.00 22.50 A ATOM 1048 CD1 PHE 115 33.589 29.341 2.997 1.00 24.86 A ATOM 1049 CD2 PHE 115 35.322 30.947 3.257 1.00 23.68 A ATOM 1050 CE1 PHE 115 33.908 29.212 1.664 1.00 22.96 A ATOM 1051 CE2 PHE 115 35.649 30.821 1.917 1.00 22.85 A ATOM 1052 CZ PHE 115 34.937 29.955 1.123 1.00 22.00 A ATOM 1053 C PHE 115 34.258 31.694 7.290 1.00 28.13 A ATOM 1054 O PHE 115 34.139 32.903 7.443 1.00 29.19 A ATOM 1055 N ILE 116 33.803 30.807 8.169 1.00 27.94 A ATOM 1056 H ILE 116 33.909 29.847 7.979 0.00 0.00 A ATOM 1057 CA ILE 116 33.129 31.227 9.387 1.00 27.20 A ATOM 1058 CB ILE 116 32.650 30.028 10.218 1.00 26.48 A ATOM 1059 CG2 ILE 116 32.060 30.511 11.522 1.00 26.73 A ATOM 1060 CG1 ILE 116 31.599 29.235 9.436 1.00 26.91 A ATOM 1061 CD1 ILE 116 31.164 27.945 10.105 1.00 23.85 A ATOM 1062 C ILE 116 33.996 32.128 10.251 1.00 27.34 A ATOM 1063 O ILE 116 33.555 33.185 10.664 1.00 30.09 A ATOM 1064 N ALA 117 35.230 31.727 10.519 1.00 28.85 A ATOM 1065 H ALA 117 35.566 30.875 10.164 0.00 0.00 A ATOM 1066 CA ALA 117 36.123 32.535 11.350 1.00 30.45 A ATOM 1067 CB ALA 117 37.439 31.834 11.571 1.00 31.08 A ATOM 1068 C ALA 117 36.358 33.877 10.706 1.00 32.39 A ATOM 1069 O ALA 117 36.632 34.854 11.388 1.00 33.20 A ATOM 1070 N GLU 118 36.305 33.912 9.381 1.00 35.98 A ATOM 1071 H GLU 118 36.186 33.097 8.852 0.00 0.00 A ATOM 1072 CA GLU 118 36.475 35.168 8.670 1.00 37.92 A ATOM 1073 CB GLU 118 36.563 34.950 7.158 1.00 42.92 A ATOM 1074 CG GLU 118 37.970 34.659 6.628 1.00 51.90 A ATOM 1075 CD GLU 118 38.066 34.762 5.098 1.00 56.76 A ATOM 1076 OE1 GLU 118 39.155 34.434 4.572 1.00 58.80 A ATOM 1077 OE2 GLU 118 37.066 35.161 4.426 1.00 56.13 A ATOM 1078 C GLU 118 35.272 36.039 8.986 1.00 36.35 A ATOM 1079 O GLU 118 35.413 37.090 9.592 1.00 35.36 A ATOM 1080 N ASP 119 34.088 35.553 8.622 1.00 35.47 A ATOM 1081 H ASP 119 34.041 34.690 8.164 0.00 0.00 A ATOM 1082 CA ASP 119 32.837 36.262 8.845 1.00 33.93 A ATOM 1083 CB ASP 119 31.658 35.370 8.471 1.00 35.10 A ATOM 1084 CG ASP 119 31.610 35.033 6.996 1.00 37.67 A ATOM 1085 OD1 ASP 119 30.794 34.161 6.637 1.00 38.81 A ATOM 1086 OD2 ASP 119 32.356 35.635 6.187 1.00 35.75 A ATOM 1087 C ASP 119 32.658 36.743 10.282 1.00 34.15 A ATOM 1088 O ASP 119 32.042 37.779 10.520 1.00 36.18 A ATOM 1089 N LEU 120 33.181 35.983 11.238 1.00 32.94 A ATOM 1090 H LEU 120 33.634 35.159 10.969 0.00 0.00 A ATOM 1091 CA LEU 120 33.057 36.333 12.646 1.00 32.55 A ATOM 1092 CB LEU 120 32.908 35.069 13.493 1.00 29.86 A ATOM 1093 CG LEU 120 31.676 34.214 13.211 1.00 28.39 A ATOM 1094 CD1 LEU 120 31.666 33.004 14.124 1.00 27.63 A ATOM 1095 CD2 LEU 120 30.427 35.048 13.405 1.00 27.40 A ATOM 1096 C LEU 120 34.245 37.136 13.146 1.00 34.93 A ATOM 1097 O LEU 120 34.213 37.687 14.245 1.00 37.86 A ATOM 1098 N GLY 121 35.311 37.162 12.357 1.00 36.43 A ATOM 1099 H GLY 121 35.313 36.684 11.505 0.00 0.00 A ATOM 1100 CA GLY 121 36.501 37.894 12.740 1.00 35.75 A ATOM 1101 C GLY 121 37.178 37.320 13.962 1.00 37.82 A ATOM 1102 O GLY 121 37.576 38.074 14.845 1.00 42.07 A ATOM 1103 N CYS 122 37.318 35.998 14.020 1.00 38.40 A ATOM 1104 H CYS 122 37.028 35.447 13.261 0.00 0.00 A ATOM 1105 CA CYS 122 37.964 35.328 15.153 1.00 39.41 A ATOM 1106 CB CYS 122 36.945 34.507 15.937 1.00 37.17 A ATOM 1107 SG CYS 122 36.146 33.232 14.975 1.00 31.14 A ATOM 1108 C CYS 122 39.015 34.398 14.596 1.00 41.74 A ATOM 1109 O CYS 122 39.247 34.392 13.392 1.00 43.67 A ATOM 1110 N HIS 123 39.668 33.626 15.457 1.00 45.03 A ATOM 1111 H HIS 123 39.376 33.620 16.395 0.00 0.00 A ATOM 1112 CA HIS 123 40.664 32.677 14.974 1.00 50.03 A ATOM 1113 CB HIS 123 41.734 32.311 16.024 1.00 64.56 A ATOM 1114 CG HIS 123 42.050 33.404 17.009 1.00 81.64 A ATOM 1115 CD2 HIS 123 41.248 34.139 17.823 1.00 86.90 A ATOM 1116 ND1 HIS 123 43.342 33.812 17.280 1.00 88.26 A ATOM 1117 HD1 HIS 123 44.164 33.503 16.837 0.00 0.00 A ATOM 1118 CE1 HIS 123 43.323 34.746 18.218 1.00 90.93 A ATOM 1119 NE2 HIS 123 42.064 34.963 18.564 1.00 91.75 A ATOM 1120 HE2 HIS 123 41.744 35.572 19.267 0.00 0.00 A ATOM 1121 C HIS 123 39.840 31.441 14.716 1.00 46.69 A ATOM 1122 O HIS 123 38.776 31.270 15.299 1.00 45.10 A ATOM 1123 N MET 124 40.338 30.567 13.858 1.00 44.77 A ATOM 1124 H MET 124 41.167 30.765 13.378 0.00 0.00 A ATOM 1125 CA MET 124 39.632 29.336 13.564 1.00 42.57 A ATOM 1126 CB MET 124 40.436 28.462 12.608 1.00 42.31 A ATOM 1127 CG MET 124 40.263 28.742 11.150 1.00 43.76 A ATOM 1128 SD MET 124 41.359 27.661 10.222 1.00 47.19 A ATOM 1129 CE MET 124 40.461 26.135 10.250 1.00 48.89 A ATOM 1130 C MET 124 39.483 28.572 14.858 1.00 42.03 A ATOM 1131 O MET 124 38.580 27.759 14.996 1.00 44.04 A ATOM 1132 N ASP 125 40.390 28.815 15.795 1.00 40.95 A ATOM 1133 H ASP 125 41.097 29.468 15.660 0.00 0.00 A ATOM 1134 CA ASP 125 40.380 28.108 17.067 1.00 42.02 A ATOM 1135 CB ASP 125 41.595 28.509 17.901 1.00 52.60 A ATOM 1136 CG ASP 125 42.101 27.372 18.789 1.00 63.14 A ATOM 1137 OD1 ASP 125 43.305 27.042 18.650 1.00 69.07 A ATOM 1138 OD2 ASP 125 41.318 26.806 19.613 1.00 65.60 A ATOM 1139 C ASP 125 39.104 28.317 17.864 1.00 38.07 A ATOM 1140 O ASP 125 38.752 27.507 18.714 1.00 36.19 A ATOM 1141 N ASP 126 38.406 29.406 17.588 1.00 34.39 A ATOM 1142 H ASP 126 38.718 30.063 16.938 0.00 0.00 A ATOM 1143 CA ASP 126 37.167 29.689 18.278 1.00 30.28 A ATOM 1144 CB ASP 126 37.005 31.185 18.444 1.00 31.50 A ATOM 1145 CG ASP 126 38.133 31.795 19.202 1.00 34.50 A ATOM 1146 OD1 ASP 126 38.444 32.966 18.917 1.00 39.77 A ATOM 1147 OD2 ASP 126 38.727 31.103 20.062 1.00 36.20 A ATOM 1148 C ASP 126 35.999 29.156 17.484 1.00 28.73 A ATOM 1149 O ASP 126 34.850 29.413 17.825 1.00 31.02 A ATOM 1150 N VAL 127 36.288 28.406 16.429 1.00 25.83 A ATOM 1151 H VAL 127 37.214 28.205 16.212 0.00 0.00 A ATOM 1152 CA VAL 127 35.256 27.862 15.569 1.00 23.89 A ATOM 1153 CB VAL 127 35.231 28.599 14.223 1.00 22.97 A ATOM 1154 CG1 VAL 127 34.192 27.997 13.327 1.00 26.09 A ATOM 1155 CG2 VAL 127 34.927 30.066 14.434 1.00 23.33 A ATOM 1156 C VAL 127 35.464 26.383 15.303 1.00 24.47 A ATOM 1157 O VAL 127 36.514 25.970 14.813 1.00 24.00 A ATOM 1158 N ASN 128 34.450 25.587 15.607 1.00 25.25 A ATOM 1159 H ASN 128 33.629 25.954 16.008 0.00 0.00 A ATOM 1160 CA ASN 128 34.511 24.149 15.381 1.00 25.99 A ATOM 1161 CB ASN 128 34.586 23.420 16.724 1.00 29.64 A ATOM 1162 CG ASN 128 34.928 21.949 16.575 1.00 30.61 A ATOM 1163 OD1 ASN 128 36.071 21.590 16.308 1.00 33.30 A ATOM 1164 ND2 ASN 128 33.945 21.092 16.773 1.00 33.38 A ATOM 1165 HD21 ASN 128 33.072 21.473 17.026 0.00 0.00 A ATOM 1166 HD22 ASN 128 34.122 20.134 16.670 0.00 0.00 A ATOM 1167 C ASN 128 33.279 23.687 14.585 1.00 25.09 A ATOM 1168 O ASN 128 32.193 24.257 14.719 1.00 26.50 A ATOM 1169 N VAL 129 33.465 22.714 13.699 1.00 22.54 A ATOM 1170 H VAL 129 34.346 22.300 13.573 0.00 0.00 A ATOM 1171 CA VAL 129 32.365 22.176 12.906 1.00 19.85 A ATOM 1172 CB VAL 129 32.386 22.684 11.461 1.00 15.64 A ATOM 1173 CG1 VAL 129 31.288 22.028 10.675 1.00 17.08 A ATOM 1174 CG2 VAL 129 32.201 24.169 11.417 1.00 13.92 A ATOM 1175 C VAL 129 32.556 20.666 12.887 1.00 21.67 A ATOM 1176 O VAL 129 33.684 20.192 12.828 1.00 23.70 A ATOM 1177 N LYS 130 31.479 19.907 13.019 1.00 21.70 A ATOM 1178 H LYS 130 30.589 20.310 13.113 0.00 0.00 A ATOM 1179 CA LYS 130 31.590 18.455 12.989 1.00 23.02 A ATOM 1180 CB LYS 130 31.653 17.873 14.397 1.00 24.96 A ATOM 1181 CG LYS 130 30.365 17.939 15.183 1.00 26.97 A ATOM 1182 CD LYS 130 30.584 17.490 16.613 1.00 24.71 A ATOM 1183 CE LYS 130 31.087 18.625 17.452 1.00 22.91 A ATOM 1184 NZ LYS 130 30.057 19.691 17.524 1.00 21.04 A ATOM 1185 HZ1 LYS 130 30.485 20.410 18.151 0.00 0.00 A ATOM 1186 HZ2 LYS 130 29.202 19.389 18.005 0.00 0.00 A ATOM 1187 HZ3 LYS 130 29.891 20.204 16.637 0.00 0.00 A ATOM 1188 C LYS 130 30.381 17.939 12.258 1.00 24.73 A ATOM 1189 O LYS 130 29.464 18.716 11.965 1.00 27.86 A ATOM 1190 N ALA 131 30.356 16.647 11.962 1.00 23.88 A ATOM 1191 H ALA 131 31.087 16.045 12.258 0.00 0.00 A ATOM 1192 CA ALA 131 29.226 16.088 11.244 1.00 22.87 A ATOM 1193 CB ALA 131 29.556 15.982 9.779 1.00 21.64 A ATOM 1194 C ALA 131 28.834 14.733 11.789 1.00 25.34 A ATOM 1195 O ALA 131 29.617 14.085 12.497 1.00 25.97 A ATOM 1196 N THR 132 27.601 14.327 11.503 1.00 25.94 A ATOM 1197 H THR 132 26.979 14.889 10.999 0.00 0.00 A ATOM 1198 CA THR 132 27.124 13.030 11.933 1.00 28.47 A ATOM 1199 CB THR 132 26.683 13.043 13.400 1.00 31.26 A ATOM 1200 OG1 THR 132 26.505 11.694 13.850 1.00 37.32 A ATOM 1201 HG1 THR 132 26.405 11.726 14.811 0.00 0.00 A ATOM 1202 CG2 THR 132 25.367 13.788 13.564 1.00 32.90 A ATOM 1203 C THR 132 25.956 12.589 11.077 1.00 28.81 A ATOM 1204 O THR 132 25.256 13.418 10.497 1.00 29.53 A ATOM 1205 N THR 133 25.770 11.280 10.963 1.00 29.72 A ATOM 1206 H THR 133 26.336 10.669 11.477 0.00 0.00 A ATOM 1207 CA THR 133 24.648 10.751 10.195 1.00 29.86 A ATOM 1208 CB THR 133 25.012 9.503 9.346 1.00 28.71 A ATOM 1209 OG1 THR 133 25.238 8.382 10.199 1.00 27.75 A ATOM 1210 HG1 THR 133 25.961 8.463 10.831 0.00 0.00 A ATOM 1211 CG2 THR 133 26.238 9.729 8.509 1.00 27.82 A ATOM 1212 C THR 133 23.670 10.285 11.243 1.00 30.68 A ATOM 1213 O THR 133 24.014 10.198 12.425 1.00 32.02 A ATOM 1214 N THR 134 22.455 9.982 10.824 1.00 29.98 A ATOM 1215 H THR 134 22.165 10.127 9.906 0.00 0.00 A ATOM 1216 CA THR 134 21.474 9.476 11.766 1.00 31.97 A ATOM 1217 CB THR 134 20.210 10.303 11.697 1.00 29.14 A ATOM 1218 OG1 THR 134 19.783 10.397 10.338 1.00 31.67 A ATOM 1219 HG1 THR 134 18.819 10.518 10.331 0.00 0.00 A ATOM 1220 CG2 THR 134 20.513 11.684 12.174 1.00 26.94 A ATOM 1221 C THR 134 21.234 7.975 11.487 1.00 34.41 A ATOM 1222 O THR 134 20.143 7.435 11.703 1.00 36.08 A ATOM 1223 N GLU 135 22.282 7.328 10.974 1.00 34.44 A ATOM 1224 H GLU 135 23.136 7.796 10.872 0.00 0.00 A ATOM 1225 CA GLU 135 22.301 5.904 10.649 1.00 34.92 A ATOM 1226 CB GLU 135 22.448 5.092 11.926 1.00 37.94 A ATOM 1227 CG GLU 135 23.610 5.554 12.782 1.00 46.91 A ATOM 1228 CD GLU 135 24.759 4.578 12.776 1.00 53.68 A ATOM 1229 OE1 GLU 135 25.908 5.005 12.500 1.00 54.16 A ATOM 1230 OE2 GLU 135 24.504 3.383 13.078 1.00 59.91 A ATOM 1231 C GLU 135 21.115 5.424 9.838 1.00 32.81 A ATOM 1232 O GLU 135 20.434 4.476 10.202 1.00 33.96 A ATOM 1233 N LYS 136 20.891 6.080 8.711 1.00 32.41 A ATOM 1234 H LYS 136 21.495 6.788 8.450 0.00 0.00 A ATOM 1235 CA LYS 136 19.792 5.743 7.825 1.00 32.02 A ATOM 1236 CB LYS 136 19.952 4.325 7.307 1.00 33.56 A ATOM 1237 CG LYS 136 21.043 4.174 6.273 1.00 38.46 A ATOM 1238 CD LYS 136 20.608 4.810 4.980 1.00 46.59 A ATOM 1239 CE LYS 136 21.547 4.452 3.838 1.00 54.78 A ATOM 1240 NZ LYS 136 21.009 4.962 2.534 1.00 60.41 A ATOM 1241 HZ1 LYS 136 21.658 4.723 1.761 0.00 0.00 A ATOM 1242 HZ2 LYS 136 20.904 5.996 2.605 0.00 0.00 A ATOM 1243 HZ3 LYS 136 20.073 4.543 2.367 0.00 0.00 A ATOM 1244 C LYS 136 18.402 5.952 8.413 1.00 31.66 A ATOM 1245 O LYS 136 17.406 5.706 7.741 1.00 34.88 A ATOM 1246 N LEU 137 18.329 6.448 9.642 1.00 29.30 A ATOM 1247 H LEU 137 19.126 6.654 10.165 0.00 0.00 A ATOM 1248 CA LEU 137 17.052 6.714 10.278 1.00 26.15 A ATOM 1249 CB LEU 137 17.161 6.485 11.784 1.00 25.03 A ATOM 1250 CG LEU 137 17.562 5.102 12.264 1.00 21.54 A ATOM 1251 CD1 LEU 137 17.596 5.086 13.761 1.00 21.89 A ATOM 1252 CD2 LEU 137 16.552 4.130 11.780 1.00 19.81 A ATOM 1253 C LEU 137 16.616 8.166 10.044 1.00 26.29 A ATOM 1254 O LEU 137 17.451 9.080 9.977 1.00 27.61 A ATOM 1255 N GLY 138 15.306 8.369 9.924 1.00 23.39 A ATOM 1256 H GLY 138 14.740 7.572 9.944 0.00 0.00 A ATOM 1257 CA GLY 138 14.758 9.705 9.761 1.00 21.88 A ATOM 1258 C GLY 138 14.825 10.366 8.405 1.00 24.04 A ATOM 1259 O GLY 138 15.345 9.791 7.455 1.00 27.06 A ATOM 1260 N PHE 139 14.312 11.590 8.309 1.00 22.08 A ATOM 1261 H PHE 139 13.962 12.047 9.100 0.00 0.00 A ATOM 1262 CA PHE 139 14.326 12.275 7.037 1.00 21.96 A ATOM 1263 CB PHE 139 13.520 13.573 7.081 1.00 22.31 A ATOM 1264 CG PHE 139 14.159 14.694 7.866 1.00 25.89 A ATOM 1265 CD1 PHE 139 15.099 15.530 7.280 1.00 26.36 A ATOM 1266 CD2 PHE 139 13.766 14.963 9.168 1.00 23.00 A ATOM 1267 CE1 PHE 139 15.626 16.606 7.975 1.00 23.91 A ATOM 1268 CE2 PHE 139 14.297 16.046 9.865 1.00 19.11 A ATOM 1269 CZ PHE 139 15.223 16.862 9.266 1.00 20.65 A ATOM 1270 C PHE 139 15.752 12.493 6.593 1.00 23.69 A ATOM 1271 O PHE 139 16.040 12.523 5.411 1.00 25.47 A ATOM 1272 N THR 140 16.656 12.598 7.555 1.00 25.92 A ATOM 1273 H THR 140 16.419 12.553 8.499 0.00 0.00 A ATOM 1274 CA THR 140 18.061 12.789 7.247 1.00 27.92 A ATOM 1275 CB THR 140 18.852 13.277 8.473 1.00 25.74 A ATOM 1276 OG1 THR 140 18.504 12.475 9.610 1.00 29.71 A ATOM 1277 HG1 THR 140 19.075 12.761 10.332 0.00 0.00 A ATOM 1278 CG2 THR 140 18.549 14.734 8.760 1.00 23.98 A ATOM 1279 C THR 140 18.615 11.449 6.802 1.00 30.25 A ATOM 1280 O THR 140 19.300 11.370 5.784 1.00 32.63 A ATOM 1281 N GLY 141 18.311 10.399 7.566 1.00 30.57 A ATOM 1282 H GLY 141 17.791 10.512 8.388 0.00 0.00 A ATOM 1283 CA GLY 141 18.783 9.066 7.236 1.00 27.52 A ATOM 1284 C GLY 141 18.269 8.621 5.887 1.00 28.40 A ATOM 1285 O GLY 141 18.932 7.879 5.169 1.00 31.36 A ATOM 1286 N ARG 142 17.101 9.115 5.512 1.00 27.14 A ATOM 1287 H ARG 142 16.632 9.732 6.100 0.00 0.00 A ATOM 1288 CA ARG 142 16.529 8.752 4.237 1.00 26.43 A ATOM 1289 CB ARG 142 15.022 8.774 4.315 1.00 24.81 A ATOM 1290 CG ARG 142 14.487 7.713 5.206 1.00 27.61 A ATOM 1291 CD ARG 142 13.017 7.558 4.976 1.00 30.19 A ATOM 1292 NE ARG 142 12.382 8.836 5.192 1.00 30.84 A ATOM 1293 HE ARG 142 12.329 9.363 4.379 0.00 0.00 A ATOM 1294 CZ ARG 142 11.960 9.248 6.373 1.00 33.19 A ATOM 1295 NH1 ARG 142 11.412 10.443 6.498 1.00 36.93 A ATOM 1296 HH11 ARG 142 11.365 11.001 5.637 0.00 0.00 A ATOM 1297 HH12 ARG 142 11.078 10.870 7.318 0.00 0.00 A ATOM 1298 NH2 ARG 142 12.061 8.443 7.417 1.00 34.52 A ATOM 1299 HH21 ARG 142 12.463 7.531 7.275 0.00 0.00 A ATOM 1300 HH22 ARG 142 11.754 8.692 8.326 0.00 0.00 A ATOM 1301 C ARG 142 17.001 9.662 3.120 1.00 27.65 A ATOM 1302 O ARG 142 16.570 9.537 1.976 1.00 30.73 A ATOM 1303 N GLY 143 17.873 10.596 3.451 1.00 26.31 A ATOM 1304 H GLY 143 18.182 10.681 4.371 0.00 0.00 A ATOM 1305 CA GLY 143 18.382 11.491 2.436 1.00 26.04 A ATOM 1306 C GLY 143 17.366 12.493 1.954 1.00 26.67 A ATOM 1307 O GLY 143 17.518 13.039 0.853 1.00 31.16 A ATOM 1308 N GLU 144 16.348 12.753 2.768 1.00 25.56 A ATOM 1309 H GLU 144 16.269 12.266 3.607 0.00 0.00 A ATOM 1310 CA GLU 144 15.309 13.705 2.423 1.00 22.74 A ATOM 1311 CB GLU 144 14.054 13.424 3.221 1.00 22.07 A ATOM 1312 CG GLU 144 13.480 12.061 2.943 1.00 25.86 A ATOM 1313 CD GLU 144 12.239 11.751 3.758 1.00 30.35 A ATOM 1314 OE1 GLU 144 11.601 10.711 3.465 1.00 29.02 A ATOM 1315 OE2 GLU 144 11.898 12.525 4.698 1.00 33.79 A ATOM 1316 C GLU 144 15.751 15.137 2.642 1.00 23.10 A ATOM 1317 O GLU 144 15.248 16.038 1.978 1.00 24.19 A ATOM 1318 N GLY 145 16.704 15.348 3.546 1.00 21.95 A ATOM 1319 H GLY 145 17.099 14.603 4.047 0.00 0.00 A ATOM 1320 CA GLY 145 17.183 16.695 3.820 1.00 21.94 A ATOM 1321 C GLY 145 18.362 16.701 4.766 1.00 23.67 A ATOM 1322 O GLY 145 18.848 15.640 5.154 1.00 27.13 A ATOM 1323 N ILE 146 18.868 17.882 5.098 1.00 23.66 A ATOM 1324 H ILE 146 18.457 18.703 4.749 0.00 0.00 A ATOM 1325 CA ILE 146 20.004 17.995 6.011 1.00 22.98 A ATOM 1326 CB ILE 146 21.224 18.739 5.382 1.00 22.94 A ATOM 1327 CG2 ILE 146 22.337 18.889 6.388 1.00 26.90 A ATOM 1328 CG1 ILE 146 21.852 17.946 4.255 1.00 23.49 A ATOM 1329 CD1 ILE 146 23.118 18.578 3.774 1.00 25.00 A ATOM 1330 C ILE 146 19.515 18.842 7.163 1.00 23.17 A ATOM 1331 O ILE 146 18.695 19.738 6.973 1.00 27.99 A ATOM 1332 N ALA 147 20.007 18.561 8.356 1.00 20.78 A ATOM 1333 H ALA 147 20.679 17.851 8.461 0.00 0.00 A ATOM 1334 CA ALA 147 19.635 19.321 9.530 1.00 18.10 A ATOM 1335 CB ALA 147 18.906 18.436 10.503 1.00 18.01 A ATOM 1336 C ALA 147 20.958 19.749 10.105 1.00 18.07 A ATOM 1337 O ALA 147 21.989 19.230 9.713 1.00 20.10 A ATOM 1338 N CYS 148 20.950 20.729 10.987 1.00 19.44 A ATOM 1339 H CYS 148 20.113 21.186 11.220 0.00 0.00 A ATOM 1340 CA CYS 148 22.179 21.176 11.612 1.00 21.10 A ATOM 1341 CB CYS 148 22.950 22.088 10.679 1.00 24.72 A ATOM 1342 SG CYS 148 24.473 22.729 11.412 1.00 36.01 A ATOM 1343 C CYS 148 21.872 21.897 12.910 1.00 21.84 A ATOM 1344 O CYS 148 20.861 22.591 13.021 1.00 23.33 A ATOM 1345 N GLU 149 22.710 21.679 13.912 1.00 21.80 A ATOM 1346 H GLU 149 23.480 21.092 13.789 0.00 0.00 A ATOM 1347 CA GLU 149 22.542 22.322 15.208 1.00 23.33 A ATOM 1348 CB GLU 149 22.391 21.297 16.298 1.00 21.78 A ATOM 1349 CG GLU 149 21.179 20.496 16.175 1.00 27.92 A ATOM 1350 CD GLU 149 20.722 20.061 17.518 1.00 33.04 A ATOM 1351 OE1 GLU 149 20.545 20.949 18.381 1.00 34.62 A ATOM 1352 OE2 GLU 149 20.604 18.840 17.721 1.00 38.76 A ATOM 1353 C GLU 149 23.791 23.111 15.502 1.00 23.69 A ATOM 1354 O GLU 149 24.850 22.810 14.950 1.00 27.17 A ATOM 1355 N ALA 150 23.693 24.083 16.399 1.00 21.91 A ATOM 1356 H ALA 150 22.832 24.274 16.829 0.00 0.00 A ATOM 1357 CA ALA 150 24.855 24.888 16.735 1.00 22.23 A ATOM 1358 CB ALA 150 25.104 25.921 15.661 1.00 22.94 A ATOM 1359 C ALA 150 24.688 25.579 18.054 1.00 21.56 A ATOM 1360 O ALA 150 23.568 25.826 18.500 1.00 23.41 A ATOM 1361 N VAL 151 25.804 25.827 18.714 1.00 21.13 A ATOM 1362 H VAL 151 26.673 25.561 18.343 0.00 0.00 A ATOM 1363 CA VAL 151 25.773 26.544 19.968 1.00 21.99 A ATOM 1364 CB VAL 151 26.038 25.647 21.169 1.00 19.52 A ATOM 1365 CG1 VAL 151 24.895 24.669 21.352 1.00 18.30 A ATOM 1366 CG2 VAL 151 27.353 24.952 21.016 1.00 17.36 A ATOM 1367 C VAL 151 26.854 27.596 19.872 1.00 24.67 A ATOM 1368 O VAL 151 27.799 27.445 19.096 1.00 28.39 A ATOM 1369 N ALA 152 26.686 28.676 20.625 1.00 26.23 A ATOM 1370 H ALA 152 25.895 28.733 21.205 0.00 0.00 A ATOM 1371 CA ALA 152 27.637 29.781 20.653 1.00 26.91 A ATOM 1372 CB ALA 152 27.222 30.843 19.683 1.00 25.69 A ATOM 1373 C ALA 152 27.727 30.377 22.052 1.00 28.23 A ATOM 1374 O ALA 152 26.777 30.309 22.836 1.00 30.70 A ATOM 1375 N LEU 153 28.887 30.927 22.374 1.00 28.90 A ATOM 1376 H LEU 153 29.614 30.923 21.718 0.00 0.00 A ATOM 1377 CA LEU 153 29.099 31.552 23.660 1.00 28.89 A ATOM 1378 CB LEU 153 30.127 30.764 24.440 1.00 28.40 A ATOM 1379 CG LEU 153 30.339 31.140 25.895 1.00 31.89 A ATOM 1380 CD1 LEU 153 30.578 29.892 26.700 1.00 33.79 A ATOM 1381 CD2 LEU 153 31.532 32.071 26.020 1.00 37.99 A ATOM 1382 C LEU 153 29.608 32.949 23.340 1.00 31.48 A ATOM 1383 O LEU 153 30.561 33.092 22.573 1.00 33.68 A ATOM 1384 N LEU 154 28.889 33.969 23.803 1.00 30.64 A ATOM 1385 H LEU 154 28.095 33.789 24.322 0.00 0.00 A ATOM 1386 CA LEU 154 29.268 35.355 23.582 1.00 27.82 A ATOM 1387 CB LEU 154 28.091 36.184 23.111 1.00 25.01 A ATOM 1388 CG LEU 154 27.412 35.772 21.816 1.00 23.83 A ATOM 1389 CD1 LEU 154 26.184 36.643 21.637 1.00 20.87 A ATOM 1390 CD2 LEU 154 28.368 35.877 20.638 1.00 20.24 A ATOM 1391 C LEU 154 29.756 35.900 24.900 1.00 29.35 A ATOM 1392 O LEU 154 29.374 35.420 25.962 1.00 26.36 A ATOM 1393 N ILE 155 30.548 36.957 24.822 1.00 33.77 A ATOM 1394 H ILE 155 30.733 37.349 23.950 0.00 0.00 A ATOM 1395 CA ILE 155 31.147 37.565 25.994 1.00 37.56 A ATOM 1396 CB ILE 155 32.649 37.529 25.835 1.00 38.25 A ATOM 1397 CG2 ILE 155 33.312 38.264 26.951 1.00 41.51 A ATOM 1398 CG1 ILE 155 33.113 36.083 25.796 1.00 39.34 A ATOM 1399 CD1 ILE 155 34.560 35.958 25.502 1.00 43.17 A ATOM 1400 C ILE 155 30.698 38.998 26.260 1.00 39.78 A ATOM 1401 O ILE 155 30.220 39.685 25.358 1.00 45.46 A ATOM 1402 ZN ZN 156 17.514 27.639 6.845 1.00 46.53 A ATOM 1403 C1 SUB 669 15.216 31.821 7.568 1.00 71.79 A ATOM 1404 N1 SUB 669 8.512 30.521 12.641 1.00 34.81 A ATOM 1405 C3 SUB 669 7.404 30.610 13.395 1.00 35.06 A ATOM 1406 N3 SUB 669 6.724 29.477 13.678 1.00 33.19 A ATOM 1407 C4 SUB 669 7.117 28.284 13.237 1.00 30.19 A ATOM 1408 C5 SUB 669 8.331 28.194 12.419 1.00 29.30 A ATOM 1409 C6 SUB 669 8.970 29.334 12.161 1.00 31.06 A ATOM 1410 O8 SUB 669 7.012 31.682 13.821 1.00 37.83 A ATOM 1411 N4 SUB 669 6.389 27.217 13.562 1.00 29.45 A ATOM 1412 C1′ SUB 669 9.270 31.736 12.314 1.00 39.26 A ATOM 1413 C2′ SUB 669 10.512 32.023 13.152 1.00 44.03 A ATOM 1414 O2′ SUB 669 10.305 33.151 14.018 1.00 50.70 A ATOM 1415 C3′ SUB 669 11.651 32.240 12.149 1.00 44.36 A ATOM 1416 C4′ SUB 669 10.987 32.244 10.754 1.00 42.71 A ATOM 1417 O4′ SUB 669 9.678 31.693 10.926 1.00 39.67 A ATOM 1418 O3′ SUB 669 12.253 33.510 12.342 1.00 46.07 A ATOM 1419 C5′ SUB 669 11.869 31.442 9.714 1.00 45.27 A ATOM 1420 O5′ SUB 669 11.440 30.076 9.471 1.00 50.96 A ATOM 1421 PA SUB 669 12.155 28.998 8.477 1.00 49.68 A ATOM 1422 O1A SUB 669 11.881 27.525 9.034 1.00 53.26 A ATOM 1423 O2A SUB 669 11.541 29.133 7.002 1.00 55.80 A ATOM 1424 O3A SUB 669 13.758 29.217 8.557 1.00 59.44 A ATOM 1425 PB SUB 669 14.699 29.269 7.221 1.00 62.77 A ATOM 1426 O1B SUB 669 16.173 28.784 7.652 1.00 58.86 A ATOM 1427 O2B SUB 669 14.788 30.775 6.696 1.00 67.21 A ATOM 1428 O3B SUB 669 14.191 28.335 6.019 1.00 63.75 A ATOM 1429 C27 SUB 669 15.158 33.136 6.741 1.00 73.86 A ATOM 1430 C28 SUB 669 16.061 33.211 5.457 1.00 74.19 A ATOM 1431 C29 SUB 669 15.597 34.476 4.643 1.00 74.40 A ATOM 1432 O30 SUB 669 16.370 34.642 3.439 1.00 76.36 A ATOM 1433 O31 SUB 669 15.895 32.070 4.562 1.00 74.90 A ATOM 1434 C32 SUB 669 17.563 33.361 5.828 1.00 72.22 A ATOM 1435 O33 SUB 669 15.560 34.235 7.570 1.00 78.73 A END

[0238] ANNEX 6 coordinates of structure subs ATOM 1 CB MET 1 30.210 34.084 29.135 1.00 54.37 A ATOM 2 CG MET 1 31.670 34.410 29.042 1.00 60.18 A ATOM 3 SD MET 1 32.637 32.911 29.183 1.00 70.78 A ATOM 4 CE MET 1 33.690 33.062 27.721 1.00 65.61 A ATOM 5 C MET 1 27.870 34.769 28.759 1.00 50.44 A ATOM 6 O MET 1 27.206 34.443 29.739 1.00 51.39 A ATOM 7 HT1 MET 1 29.025 35.666 30.875 0.00 0.00 A ATOM 8 HT2 MET 1 28.743 37.020 29.919 0.00 0.00 A ATOM 9 N MET 1 29.395 36.231 30.079 1.00 53.68 A ATOM 10 HT3 MET 1 30.367 36.535 30.255 0.00 0.00 A ATOM 11 CA MET 1 29.290 35.279 28.928 1.00 52.53 A ATOM 12 N ARG 2 27.419 34.668 27.516 1.00 48.38 A ATOM 13 H ARG 2 27.983 34.842 26.737 0.00 0.00 A ATOM 14 CA ARG 2 26.073 34.194 27.240 1.00 46.90 A ATOM 15 CB ARG 2 25.225 35.332 26.700 1.00 46.27 A ATOM 16 CG ARG 2 24.897 36.327 27.779 1.00 48.58 A ATOM 17 CD ARG 2 24.366 37.607 27.212 1.00 50.52 A ATOM 18 NE ARG 2 23.066 37.422 26.597 1.00 52.42 A ATOM 19 HE ARG 2 23.052 36.890 25.770 0.00 0.00 A ATOM 20 CZ ARG 2 21.923 37.895 27.085 1.00 53.98 A ATOM 21 NH1 ARG 2 20.802 37.664 26.425 1.00 56.61 A ATOM 22 HH11 ARG 2 20.817 37.125 25.579 0.00 0.00 A ATOM 23 HH12 ARG 2 19.928 38.026 26.751 0.00 0.00 A ATOM 24 NH2 ARG 2 21.887 38.565 28.236 1.00 54.43 A ATOM 25 HH21 ARG 2 22.680 38.720 28.819 0.00 0.00 A ATOM 26 HH22 ARG 2 20.992 38.895 28.602 0.00 0.00 A ATOM 27 C ARG 2 26.080 33.022 26.286 1.00 45.74 A ATOM 28 O ARG 2 26.973 32.898 25.449 1.00 47.13 A ATOM 29 N ILE 3 25.075 32.168 26.409 1.00 43.22 A ATOM 30 H ILE 3 24.324 32.377 26.998 0.00 0.00 A ATOM 31 CA ILE 3 24.974 30.988 25.569 1.00 41.71 A ATOM 32 CB ILE 3 24.562 29.797 26.426 1.00 43.50 A ATOM 33 CG2 ILE 3 23.115 29.919 26.816 1.00 43.43 A ATOM 34 CG1 ILE 3 24.800 28.489 25.686 1.00 47.16 A ATOM 35 CD1 ILE 3 24.448 27.276 26.507 1.00 50.04 A ATOM 36 C ILE 3 23.954 31.221 24.454 1.00 38.66 A ATOM 37 O ILE 3 23.266 32.226 24.448 1.00 38.64 A ATOM 38 N GLY 4 23.867 30.306 23.504 1.00 36.81 A ATOM 39 H GLY 4 24.470 29.539 23.472 0.00 0.00 A ATOM 40 CA GLY 4 22.912 30.468 22.427 1.00 37.68 A ATOM 41 C GLY 4 22.752 29.181 21.646 1.00 38.03 A ATOM 42 O GLY 4 23.720 28.442 21.454 1.00 40.63 A ATOM 43 N HIS 5 21.542 28.889 21.193 1.00 35.84 A ATOM 44 H HIS 5 20.808 29.516 21.367 0.00 0.00 A ATOM 45 CA HIS 5 21.325 27.662 20.445 1.00 34.92 A ATOM 46 CB HIS 5 20.524 26.668 21.264 1.00 31.56 A ATOM 47 CG HIS 5 20.136 25.441 20.508 1.00 28.95 A ATOM 48 CD2 HIS 5 20.652 24.189 20.512 1.00 27.06 A ATOM 49 ND1 HIS 5 19.056 25.408 19.652 1.00 27.85 A ATOM 50 HD1 HIS 5 18.423 26.135 19.459 0.00 0.00 A ATOM 51 CE1 HIS 5 18.919 24.186 19.167 1.00 29.70 A ATOM 52 NE2 HIS 5 19.873 23.427 19.675 1.00 27.18 A ATOM 53 HE2 HIS 5 19.868 22.433 19.551 0.00 0.00 A ATOM 54 C HIS 5 20.606 27.924 19.153 1.00 35.77 A ATOM 55 O HIS 5 19.651 28.698 19.127 1.00 38.12 A ATOM 56 N GLY 6 21.024 27.219 18.104 1.00 36.03 A ATOM 57 H GLY 6 21.764 26.575 18.185 0.00 0.00 A ATOM 58 CA GLY 6 20.419 27.375 16.792 1.00 35.49 A ATOM 59 C GLY 6 20.117 26.035 16.162 1.00 34.68 A ATOM 60 O GLY 6 20.626 25.012 16.634 1.00 35.54 A ATOM 61 N PHE 7 19.311 26.038 15.102 1.00 32.49 A ATOM 62 H PHE 7 18.948 26.880 14.740 0.00 0.00 A ATOM 63 CA PHE 7 18.931 24.805 14.427 1.00 31.89 A ATOM 64 CB PHE 7 17.981 24.013 15.325 1.00 30.27 A ATOM 65 CG PHE 7 17.403 22.797 14.680 1.00 29.32 A ATOM 66 CD1 PHE 7 18.032 21.572 14.790 1.00 31.55 A ATOM 67 CD2 PHE 7 16.227 22.867 13.961 1.00 30.73 A ATOM 68 CE1 PHE 7 17.493 20.423 14.186 1.00 31.39 A ATOM 69 CE2 PHE 7 15.687 21.724 13.355 1.00 32.45 A ATOM 70 CZ PHE 7 16.324 20.502 13.469 1.00 27.62 A ATOM 71 C PHE 7 18.218 25.119 13.129 1.00 33.78 A ATOM 72 O PHE 7 17.311 25.956 13.118 1.00 34.93 A ATOM 73 N ASP 8 18.614 24.451 12.047 1.00 34.43 A ATOM 74 H ASP 8 19.346 23.799 12.110 0.00 0.00 A ATOM 75 CA ASP 8 17.964 24.637 10.748 1.00 36.71 A ATOM 76 CB ASP 8 18.666 25.722 9.909 1.00 39.26 A ATOM 77 CG ASP 8 17.748 26.317 8.811 1.00 45.10 A ATOM 78 OD1 ASP 8 18.260 26.782 7.760 1.00 44.84 A ATOM 79 OD2 ASP 8 16.506 26.323 8.997 1.00 47.92 A ATOM 80 C ASP 8 17.877 23.306 9.971 1.00 36.82 A ATOM 81 O ASP 8 18.570 22.330 10.292 1.00 38.64 A ATOM 82 N VAL 9 16.985 23.255 8.989 1.00 34.51 A ATOM 83 H VAL 9 16.466 24.074 8.777 0.00 0.00 A ATOM 84 CA VAL 9 16.784 22.077 8.162 1.00 31.92 A ATOM 85 CB VAL 9 15.617 21.242 8.673 1.00 29.67 A ATOM 86 CG1 VAL 9 15.214 20.220 7.637 1.00 27.07 A ATOM 87 CG2 VAL 9 15.992 20.566 9.968 1.00 29.55 A ATOM 88 C VAL 9 16.416 22.574 6.781 1.00 34.74 A ATOM 89 O VAL 9 15.861 23.657 6.643 1.00 36.47 A ATOM 90 N HIS 10 16.767 21.812 5.754 1.00 36.89 A ATOM 91 H HIS 10 17.251 20.971 5.918 0.00 0.00 A ATOM 92 CA HIS 10 16.438 22.182 4.378 1.00 39.20 A ATOM 93 CB HIS 10 17.512 23.061 3.730 1.00 42.35 A ATOM 94 CG HIS 10 17.273 24.530 3.902 1.00 45.47 A ATOM 95 CD2 HIS 10 17.983 25.481 4.556 1.00 46.89 A ATOM 96 ND1 HIS 10 16.172 25.169 3.379 1.00 45.88 A ATOM 97 HD1 HIS 10 15.387 24.772 2.920 0.00 0.00 A ATOM 98 CE1 HIS 10 16.212 26.449 3.703 1.00 48.01 A ATOM 99 NE2 HIS 10 17.302 26.665 4.416 1.00 47.26 A ATOM 100 C HIS 10 16.256 20.924 3.574 1.00 39.02 A ATOM 101 O HIS 10 17.011 19.957 3.721 1.00 37.81 A ATOM 102 N ALA 11 15.216 20.925 2.761 1.00 38.76 A ATOM 103 H ALA 11 14.629 21.719 2.733 0.00 0.00 A ATOM 104 CA ALA 11 14.910 19.779 1.942 1.00 39.11 A ATOM 105 CB ALA 11 13.452 19.820 1.544 1.00 41.39 A ATOM 106 C ALA 11 15.792 19.766 0.707 1.00 39.76 A ATOM 107 O ALA 11 16.093 20.820 0.146 1.00 42.40 A ATOM 108 N PHE 12 16.242 18.579 0.316 1.00 40.19 A ATOM 109 H PHE 12 15.975 17.780 0.818 0.00 0.00 A ATOM 110 CA PHE 12 17.058 18.424 −0.881 1.00 40.48 A ATOM 111 CB PHE 12 17.522 16.985 −1.029 1.00 36.59 A ATOM 112 CG PHE 12 18.795 16.691 −0.337 1.00 33.79 A ATOM 113 CD1 PHE 12 19.887 17.528 −0.487 1.00 32.25 A ATOM 114 CD2 PHE 12 18.914 15.565 0.453 1.00 32.15 A ATOM 115 CE1 PHE 12 21.080 17.247 0.140 1.00 31.86 A ATOM 116 CE2 PHE 12 20.105 15.273 1.084 1.00 34.24 A ATOM 117 CZ PHE 12 21.193 16.117 0.928 1.00 32.28 A ATOM 118 C PHE 12 16.134 18.725 −2.040 1.00 43.89 A ATOM 119 O PHE 12 14.924 18.498 −1.939 1.00 45.01 A ATOM 120 N GLY 13 16.690 19.193 −3.148 1.00 45.84 A ATOM 121 H GLY 13 17.641 19.340 −3.238 0.00 0.00 A ATOM 122 CA GLY 13 15.860 19.497 −4.292 1.00 49.75 A ATOM 123 C GLY 13 16.677 20.003 −5.453 1.00 53.50 A ATOM 124 O GLY 13 17.602 20.799 −5.283 1.00 55.37 A ATOM 125 N GLY 14 16.344 19.525 −6.642 1.00 55.18 A ATOM 126 H GLY 14 15.633 18.862 −6.720 0.00 0.00 A ATOM 127 CA GLY 14 17.063 19.952 −7.822 1.00 59.23 A ATOM 128 C GLY 14 18.460 19.379 −7.902 1.00 61.46 A ATOM 129 O GLY 14 18.792 18.405 −7.217 1.00 61.87 A ATOM 130 N GLU 15 19.270 19.996 −8.752 1.00 62.98 A ATOM 131 H GLU 15 18.953 20.758 −9.269 0.00 0.00 A ATOM 132 CA GLU 15 20.645 19.581 −8.965 1.00 63.50 A ATOM 133 CB GLU 15 21.164 20.176 −10.273 1.00 68.29 A ATOM 134 CG GLU 15 20.276 19.956 −11.467 1.00 76.05 A ATOM 135 CD GLU 15 20.217 18.504 −11.862 1.00 81.07 A ATOM 136 OE1 GLU 15 19.334 17.778 −11.342 1.00 83.81 A ATOM 137 OE2 GLU 15 21.063 18.097 −12.689 1.00 83.98 A ATOM 138 C GLU 15 21.503 20.140 −7.854 1.00 61.92 A ATOM 139 O GLU 15 21.125 21.118 −7.202 1.00 62.79 A ATOM 140 N GLY 16 22.657 19.518 −7.642 1.00 59.51 A ATOM 141 H GLY 16 22.855 18.701 −8.146 0.00 0.00 A ATOM 142 CA GLY 16 23.590 20.022 −6.656 1.00 55.92 A ATOM 143 C GLY 16 24.333 21.188 −7.302 1.00 52.55 A ATOM 144 O GLY 16 23.943 21.656 −8.374 1.00 53.74 A ATOM 145 N CPR 17 25.397 21.702 −6.680 1.00 47.77 A ATOM 146 CD CPR 17 26.192 22.755 −7.336 1.00 45.97 A ATOM 147 CA CPR 17 26.002 21.314 −5.412 1.00 44.26 A ATOM 148 CB CPR 17 27.414 21.847 −5.569 1.00 45.74 A ATOM 149 CG CPR 17 27.166 23.155 −6.263 1.00 45.53 A ATOM 150 C CPR 17 25.262 22.039 −4.292 1.00 40.84 A ATOM 151 O CPR 17 24.333 22.807 −4.539 1.00 42.02 A ATOM 152 N ILE 18 25.675 21.809 −3.062 1.00 35.55 A ATOM 153 H ILE 18 26.431 21.221 −2.885 0.00 0.00 A ATOM 154 CA ILE 18 25.031 22.465 −1.955 1.00 31.75 A ATOM 155 CB ILE 18 24.520 21.435 −0.953 1.00 31.58 A ATOM 156 CG2 ILE 18 23.749 20.364 −1.696 1.00 33.50 A ATOM 157 CG1 ILE 18 25.675 20.754 −0.229 1.00 30.95 A ATOM 158 CD1 ILE 18 25.208 19.793 0.829 1.00 31.28 A ATOM 159 C ILE 18 26.038 23.386 −1.305 1.00 30.47 A ATOM 160 O ILE 18 27.221 23.367 −1.651 1.00 28.16 A ATOM 161 N ILE 19 25.571 24.236 −0.404 1.00 29.27 A ATOM 162 H ILE 19 24.623 24.274 −0.159 0.00 0.00 A ATOM 163 CA ILE 19 26.485 25.131 0.281 1.00 27.03 A ATOM 164 CB ILE 19 26.199 26.567 −0.031 1.00 24.23 A ATOM 165 CG2 ILE 19 27.354 27.406 0.434 1.00 26.37 A ATOM 166 CG1 ILE 19 25.975 26.742 −1.527 1.00 25.55 A ATOM 167 CD1 ILE 19 27.148 26.396 −2.381 1.00 27.49 A ATOM 168 C ILE 19 26.307 24.927 1.766 1.00 27.53 A ATOM 169 O ILE 19 25.189 24.998 2.271 1.00 31.49 A ATOM 170 N ILE 20 27.396 24.620 2.455 1.00 25.41 A ATOM 171 H ILE 20 28.265 24.567 2.000 0.00 0.00 A ATOM 172 CA ILE 20 27.348 24.386 3.888 1.00 25.14 A ATOM 173 CB ILE 20 27.464 22.891 4.209 1.00 24.05 A ATOM 174 CG2 ILE 20 27.337 22.684 5.699 1.00 25.85 A ATOM 175 CG1 ILE 20 26.425 22.067 3.441 1.00 21.20 A ATOM 176 CD1 ILE 20 25.002 22.255 3.891 1.00 18.83 A ATOM 177 C ILE 20 28.549 25.085 4.514 1.00 26.74 A ATOM 178 O ILE 20 29.671 24.941 4.027 1.00 27.38 A ATOM 179 N GLY 21 28.324 25.844 5.581 1.00 26.87 A ATOM 180 H GLY 21 27.407 25.973 5.884 0.00 0.00 A ATOM 181 CA GLY 21 29.419 26.545 6.227 1.00 25.83 A ATOM 182 C GLY 21 30.244 27.324 5.221 1.00 25.50 A ATOM 183 O GLY 21 31.454 27.489 5.379 1.00 25.95 A ATOM 184 N GLY 22 29.602 27.724 4.134 1.00 25.14 A ATOM 185 H GLY 22 28.668 27.494 4.001 0.00 0.00 A ATOM 186 CA GLY 22 30.285 28.488 3.113 1.00 27.65 A ATOM 187 C GLY 22 30.906 27.710 1.966 1.00 29.70 A ATOM 188 O GLY 22 31.176 28.295 0.907 1.00 32.98 A ATOM 189 N VAL 23 31.117 26.409 2.135 1.00 27.51 A ATOM 190 H VAL 23 30.857 25.982 2.977 0.00 0.00 A ATOM 191 CA VAL 23 31.730 25.618 1.076 1.00 27.40 A ATOM 192 CB VAL 23 32.576 24.487 1.656 1.00 25.36 A ATOM 193 CG1 VAL 23 33.212 23.679 0.554 1.00 25.45 A ATOM 194 CG2 VAL 23 33.638 25.059 2.543 1.00 25.83 A ATOM 195 C VAL 23 30.763 25.035 0.055 1.00 29.13 A ATOM 196 O VAL 23 29.741 24.447 0.407 1.00 31.93 A ATOM 197 N ARG 24 31.064 25.251 −1.218 1.00 28.82 A ATOM 198 H ARG 24 31.809 25.822 −1.389 0.00 0.00 A ATOM 199 CA ARG 24 30.250 24.703 −2.288 1.00 28.63 A ATOM 200 CB ARG 24 30.595 25.369 −3.616 1.00 31.26 A ATOM 201 CG ARG 24 29.645 25.000 −4.744 1.00 39.80 A ATOM 202 CD ARG 24 30.133 25.532 −6.093 1.00 49.09 A ATOM 203 NE ARG 24 29.063 26.136 −6.889 1.00 55.73 A ATOM 204 HE ARG 24 28.657 26.937 −6.484 0.00 0.00 A ATOM 205 CZ ARG 24 28.650 25.686 −8.074 1.00 59.79 A ATOM 206 NH1 ARG 24 27.671 26.327 −8.705 1.00 63.53 A ATOM 207 HH11 ARG 24 27.247 27.145 −8.304 0.00 0.00 A ATOM 208 HH12 ARG 24 27.315 26.036 −9.597 0.00 0.00 A ATOM 209 NH2 ARG 24 29.201 24.597 −8.624 1.00 60.14 A ATOM 210 HH21 ARG 24 29.933 24.116 −8.135 0.00 0.00 A ATOM 211 HH22 ARG 24 28.904 24.223 −9.505 0.00 0.00 A ATOM 212 C ARG 24 30.643 23.237 −2.320 1.00 27.78 A ATOM 213 O ARG 24 31.782 22.904 −2.623 1.00 31.16 A ATOM 214 N ILE 25 29.739 22.369 −1.911 1.00 26.03 A ATOM 215 H ILE 25 28.878 22.692 −1.599 0.00 0.00 A ATOM 216 CA ILE 25 30.022 20.948 −1.880 1.00 23.57 A ATOM 217 CB ILE 25 29.555 20.347 −0.577 1.00 22.81 A ATOM 218 CG2 ILE 25 29.649 18.862 −0.642 1.00 22.68 A ATOM 219 CG1 ILE 25 30.375 20.905 0.578 1.00 23.00 A ATOM 220 CD1 ILE 25 29.878 20.447 1.912 1.00 24.04 A ATOM 221 C ILE 25 29.267 20.257 −2.973 1.00 25.56 A ATOM 222 O ILE 25 28.050 20.380 −3.059 1.00 29.78 A ATOM 223 N PRO 26 29.959 19.477 −3.803 1.00 27.04 A ATOM 224 CD PRO 26 31.409 19.226 −3.844 1.00 25.27 A ATOM 225 CA PRO 26 29.266 18.778 −4.889 1.00 26.93 A ATOM 226 CB PRO 26 30.426 18.264 −5.732 1.00 25.31 A ATOM 227 CG PRO 26 31.504 18.017 −4.721 1.00 22.81 A ATOM 228 C PRO 26 28.411 17.634 −4.355 1.00 28.76 A ATOM 229 O PRO 26 28.841 16.935 −3.439 1.00 30.11 A ATOM 230 N TYR 27 27.200 17.471 −4.895 1.00 31.27 A ATOM 231 H TYR 27 26.869 18.075 −5.592 0.00 0.00 A ATOM 232 CA TYR 27 26.277 16.387 −4.498 1.00 35.93 A ATOM 233 CB TYR 27 25.560 16.717 −3.195 1.00 34.75 A ATOM 234 CG TYR 27 24.652 15.629 −2.644 1.00 32.44 A ATOM 235 CD1 TYR 27 25.171 14.430 −2.177 1.00 31.62 A ATOM 236 CE1 TYR 27 24.359 13.488 −1.532 1.00 32.17 A ATOM 237 CD2 TYR 27 23.287 15.859 −2.470 1.00 33.85 A ATOM 238 CE2 TYR 27 22.473 14.928 −1.828 1.00 34.54 A ATOM 239 CZ TYR 27 23.017 13.747 −1.354 1.00 33.05 A ATOM 240 OH TYR 27 22.224 12.860 −0.658 1.00 32.73 A ATOM 241 HH TYR 27 22.777 12.076 −0.521 0.00 0.00 A ATOM 242 C TYR 27 25.246 16.253 −5.598 1.00 39.95 A ATOM 243 O TYR 27 25.002 17.229 −6.317 1.00 40.51 A ATOM 244 N GLU 28 24.626 15.075 −5.717 1.00 44.34 A ATOM 245 H GLU 28 24.829 14.361 −5.080 0.00 0.00 A ATOM 246 CA GLU 28 23.626 14.845 −6.773 1.00 49.45 A ATOM 247 CB GLU 28 22.988 13.456 −6.692 1.00 55.03 A ATOM 248 CG GLU 28 23.784 12.405 −5.954 1.00 68.23 A ATOM 249 CD GLU 28 22.900 11.596 −5.004 1.00 76.75 A ATOM 250 OE1 GLU 28 22.887 10.343 −5.107 1.00 81.42 A ATOM 251 OE2 GLU 28 22.214 12.223 −4.150 1.00 80.48 A ATOM 252 C GLU 28 22.520 15.876 −6.674 1.00 48.18 A ATOM 253 O GLU 28 22.342 16.705 −7.567 1.00 50.54 A ATOM 254 N LYS 29 21.767 15.813 −5.589 1.00 45.41 A ATOM 255 H LYS 29 21.986 15.137 −4.920 0.00 0.00 A ATOM 256 CA LYS 29 20.696 16.762 −5.407 1.00 44.45 A ATOM 257 CB LYS 29 19.529 16.135 −4.628 1.00 45.58 A ATOM 258 CG LYS 29 19.871 14.927 −3.743 1.00 45.23 A ATOM 259 CD LYS 29 18.585 14.233 −3.245 1.00 46.32 A ATOM 260 CE LYS 29 18.848 12.899 −2.538 1.00 44.83 A ATOM 261 NZ LYS 29 19.536 13.029 −1.218 1.00 45.96 A ATOM 262 HZ1 LYS 29 18.927 13.518 −0.529 0.00 0.00 A ATOM 263 HZ2 LYS 29 20.479 13.476 −1.295 0.00 0.00 A ATOM 264 HZ3 LYS 29 19.717 12.074 −0.863 0.00 0.00 A ATOM 265 C LYS 29 21.216 18.021 −4.731 1.00 43.42 A ATOM 266 O LYS 29 22.336 18.039 −4.221 1.00 42.67 A ATOM 267 N GLY 30 20.442 19.095 −4.830 1.00 41.62 A ATOM 268 H GLY 30 19.620 19.053 −5.360 0.00 0.00 A ATOM 269 CA GLY 30 20.807 20.342 −4.195 1.00 40.62 A ATOM 270 C GLY 30 19.865 20.571 −3.026 1.00 41.93 A ATOM 271 O GLY 30 19.242 19.620 −2.538 1.00 39.89 A ATOM 272 N LEU 31 19.751 21.823 −2.581 1.00 43.44 A ATOM 273 H LEU 31 20.233 22.543 −3.042 0.00 0.00 A ATOM 274 CA LEU 31 18.873 22.190 −1.463 1.00 44.71 A ATOM 275 CB LEU 31 19.696 22.646 −0.253 1.00 39.48 A ATOM 276 CG LEU 31 20.399 21.538 0.521 1.00 36.76 A ATOM 277 CD1 LEU 31 21.341 22.113 1.545 1.00 38.88 A ATOM 278 CD2 LEU 31 19.365 20.677 1.191 1.00 38.74 A ATOM 279 C LEU 31 17.902 23.297 −1.862 1.00 47.59 A ATOM 280 O LEU 31 18.270 24.219 −2.591 1.00 51.08 A ATOM 281 N LEU 32 16.672 23.214 −1.376 1.00 48.29 A ATOM 282 H LEU 32 16.438 22.463 −0.791 0.00 0.00 A ATOM 283 CA LEU 32 15.660 24.218 −1.679 1.00 51.81 A ATOM 284 CB LEU 32 14.309 23.535 −1.757 1.00 51.36 A ATOM 285 CG LEU 32 14.324 22.320 −2.669 1.00 52.32 A ATOM 286 CD1 LEU 32 13.006 21.595 −2.526 1.00 53.29 A ATOM 287 CD2 LEU 32 14.579 22.749 −4.114 1.00 52.50 A ATOM 288 C LEU 32 15.616 25.311 −0.607 1.00 54.99 A ATOM 289 O LEU 32 15.501 24.999 0.582 1.00 56.76 A ATOM 290 N ALA 33 15.695 26.581 −1.011 1.00 57.94 A ATOM 291 H ALA 33 15.808 26.813 −1.960 0.00 0.00 A ATOM 292 CA ALA 33 15.658 27.694 −0.048 1.00 61.39 A ATOM 293 CB ALA 33 16.895 27.653 0.853 1.00 61.12 A ATOM 294 C ALA 33 15.545 29.080 −0.706 1.00 63.74 A ATOM 295 O ALA 33 15.921 29.249 −1.874 1.00 65.92 A ATOM 296 N HIS 34 15.004 30.054 0.038 1.00 63.62 A ATOM 297 H HIS 34 14.692 29.818 0.935 0.00 0.00 A ATOM 298 CA HIS 34 14.857 31.435 −0.453 1.00 62.55 A ATOM 299 CB HIS 34 13.967 32.275 0.500 1.00 65.76 A ATOM 300 CG HIS 34 14.069 33.771 0.329 1.00 68.89 A ATOM 301 CD2 HIS 34 14.364 34.746 1.226 1.00 68.32 A ATOM 302 ND1 HIS 34 13.748 34.425 −0.844 1.00 70.36 A ATOM 303 HD1 HIS 34 13.480 34.010 −1.688 0.00 0.00 A ATOM 304 CE1 HIS 34 13.832 35.732 −0.660 1.00 68.73 A ATOM 305 NE2 HIS 34 14.204 35.953 0.588 1.00 67.83 A ATOM 306 HE2 HIS 34 14.224 36.830 1.040 0.00 0.00 A ATOM 307 C HIS 34 16.260 32.013 −0.590 1.00 59.89 A ATOM 308 O HIS 34 16.556 32.657 −1.586 1.00 59.91 A ATOM 309 N SER 35 17.115 31.764 0.402 1.00 57.11 A ATOM 310 H SER 35 16.855 31.216 1.162 0.00 0.00 A ATOM 311 CA SER 35 18.498 32.231 0.375 1.00 53.10 A ATOM 312 CB SER 35 19.009 32.473 1.799 1.00 52.79 A ATOM 313 OG SER 35 19.334 31.250 2.456 1.00 51.98 A ATOM 314 HG SER 35 20.296 31.166 2.287 0.00 0.00 A ATOM 315 C SER 35 19.260 31.072 −0.250 1.00 51.44 A ATOM 316 O SER 35 18.658 30.223 −0.899 1.00 50.19 A ATOM 317 N ASP 36 20.569 31.009 −0.016 1.00 50.81 A ATOM 318 H ASP 36 21.055 31.702 0.488 0.00 0.00 A ATOM 319 CA ASP 36 21.403 29.920 −0.539 1.00 48.26 A ATOM 320 CB ASP 36 22.885 30.294 −0.461 1.00 45.43 A ATOM 321 CG ASP 36 23.349 30.512 0.955 1.00 46.06 A ATOM 322 OD1 ASP 36 24.576 30.518 1.193 1.00 47.59 A ATOM 323 OD2 ASP 36 22.477 30.684 1.838 1.00 44.68 A ATOM 324 C ASP 36 21.146 28.639 0.270 1.00 46.72 A ATOM 325 O ASP 36 21.698 27.577 −0.034 1.00 46.96 A ATOM 326 N GLY 37 20.334 28.765 1.320 1.00 44.13 A ATOM 327 H GLY 37 19.985 29.642 1.530 0.00 0.00 A ATOM 328 CA GLY 37 19.992 27.625 2.149 1.00 41.31 A ATOM 329 C GLY 37 21.159 26.941 2.832 1.00 39.74 A ATOM 330 O GLY 37 21.151 25.715 3.012 1.00 39.00 A ATOM 331 N ASP 38 22.175 27.711 3.201 1.00 36.39 A ATOM 332 H ASP 38 22.208 28.658 2.954 0.00 0.00 A ATOM 333 CA ASP 38 23.319 27.128 3.885 1.00 34.45 A ATOM 334 CB ASP 38 24.502 28.093 3.892 1.00 32.32 A ATOM 335 CG ASP 38 25.750 27.490 4.502 1.00 30.63 A ATOM 336 OD1 ASP 38 25.653 26.670 5.447 1.00 29.53 A ATOM 337 OD2 ASP 38 26.850 27.859 4.052 1.00 30.94 A ATOM 338 C ASP 38 22.862 26.832 5.306 1.00 35.00 A ATOM 339 O ASP 38 22.793 27.718 6.160 1.00 39.04 A ATOM 340 N VAL 39 22.525 25.582 5.554 1.00 32.02 A ATOM 341 H VAL 39 22.602 24.965 4.796 0.00 0.00 A ATOM 342 CA VAL 39 22.061 25.189 6.857 1.00 28.66 A ATOM 343 CB VAL 39 21.681 23.738 6.845 1.00 29.65 A ATOM 344 CG1 VAL 39 20.941 23.392 8.091 1.00 34.08 A ATOM 345 CG2 VAL 39 20.820 23.464 5.652 1.00 32.88 A ATOM 346 C VAL 39 23.092 25.439 7.948 1.00 28.36 A ATOM 347 O VAL 39 22.782 26.079 8.939 1.00 30.38 A ATOM 348 N ALA 40 24.325 24.981 7.753 1.00 28.14 A ATOM 349 H ALA 40 24.540 24.577 6.889 0.00 0.00 A ATOM 350 CA ALA 40 25.379 25.147 8.763 1.00 25.09 A ATOM 351 CB ALA 40 26.731 24.765 8.203 1.00 23.04 A ATOM 352 C ALA 40 25.435 26.562 9.261 1.00 23.98 A ATOM 353 O ALA 40 25.454 26.804 10.462 1.00 24.14 A ATOM 354 N LEU 41 25.407 27.508 8.336 1.00 22.42 A ATOM 355 H LEU 41 25.320 27.276 7.383 0.00 0.00 A ATOM 356 CA LEU 41 25.483 28.898 8.732 1.00 21.89 A ATOM 357 CB LEU 41 25.954 29.766 7.579 1.00 19.03 A ATOM 358 CG LEU 41 27.341 29.385 7.053 1.00 17.34 A ATOM 359 CD1 LEU 41 27.810 30.464 6.110 1.00 16.36 A ATOM 360 CD2 LEU 41 28.329 29.216 8.186 1.00 13.65 A ATOM 361 C LEU 41 24.213 29.435 9.369 1.00 23.47 A ATOM 362 O LEU 41 24.295 30.114 10.385 1.00 25.77 A ATOM 363 N HIS 42 23.043 29.129 8.815 1.00 23.88 A ATOM 364 H HIS 42 23.029 28.566 8.010 0.00 0.00 A ATOM 365 CA HIS 42 21.806 29.599 9.437 1.00 24.61 A ATOM 366 CB HIS 42 20.563 29.043 8.735 1.00 27.60 A ATOM 367 CG HIS 42 20.374 29.550 7.336 1.00 34.05 A ATOM 368 CD2 HIS 42 21.056 30.477 6.620 1.00 35.84 A ATOM 369 ND1 HIS 42 19.382 29.077 6.500 1.00 35.97 A ATOM 370 CE1 HIS 42 19.465 29.688 5.330 1.00 36.48 A ATOM 371 NE2 HIS 42 20.471 30.542 5.377 1.00 35.58 A ATOM 372 HE2 HIS 42 20.750 31.147 4.656 0.00 0.00 A ATOM 373 C HIS 42 21.830 29.118 10.891 1.00 24.68 A ATOM 374 O HIS 42 21.683 29.904 11.826 1.00 27.42 A ATOM 375 N ALA 43 22.140 27.849 11.091 1.00 22.92 A ATOM 376 H ALA 43 22.337 27.264 10.332 0.00 0.00 A ATOM 377 CA ALA 43 22.186 27.327 12.439 1.00 23.18 A ATOM 378 CB ALA 43 22.612 25.892 12.428 1.00 24.33 A ATOM 379 C ALA 43 23.129 28.165 13.290 1.00 24.33 A ATOM 380 O ALA 43 22.746 28.613 14.368 1.00 25.69 A ATOM 381 N LEU 44 24.334 28.428 12.790 1.00 23.76 A ATOM 382 H LEU 44 24.578 28.072 11.908 0.00 0.00 A ATOM 383 CA LEU 44 25.298 29.230 13.541 1.00 23.83 A ATOM 384 CB LEU 44 26.595 29.389 12.761 1.00 18.87 A ATOM 385 CG LEU 44 27.608 30.327 13.409 1.00 16.75 A ATOM 386 CD1 LEU 44 28.019 29.774 14.734 1.00 15.34 A ATOM 387 CD2 LEU 44 28.820 30.478 12.528 1.00 15.97 A ATOM 388 C LEU 44 24.723 30.612 13.861 1.00 28.05 A ATOM 389 O LEU 44 24.771 31.070 15.011 1.00 29.79 A ATOM 390 N THR 45 24.132 31.241 12.851 1.00 28.94 A ATOM 391 H THR 45 24.041 30.802 11.994 0.00 0.00 A ATOM 392 CA THR 45 23.544 32.563 12.984 1.00 30.15 A ATOM 393 CB THR 45 22.864 32.982 11.688 1.00 29.50 A ATOM 394 OG1 THR 45 23.775 32.813 10.597 1.00 32.02 A ATOM 395 HG1 THR 45 24.583 33.296 10.779 0.00 0.00 A ATOM 396 CG2 THR 45 22.417 34.431 11.768 1.00 29.14 A ATOM 397 C THR 45 22.513 32.656 14.111 1.00 30.78 A ATOM 398 O THR 45 22.568 33.568 14.938 1.00 31.32 A ATOM 399 N ASP 46 21.562 31.737 14.139 1.00 29.38 A ATOM 400 H ASP 46 21.507 31.036 13.454 0.00 0.00 A ATOM 401 CA ASP 46 20.561 31.790 15.181 1.00 30.15 A ATOM 402 CB ASP 46 19.559 30.666 15.044 1.00 32.23 A ATOM 403 CG ASP 46 18.406 31.035 14.186 1.00 34.62 A ATOM 404 OD1 ASP 46 17.518 30.181 13.981 1.00 41.00 A ATOM 405 OD2 ASP 46 18.387 32.181 13.715 1.00 34.80 A ATOM 406 C ASP 46 21.201 31.677 16.522 1.00 30.28 A ATOM 407 O ASP 46 20.897 32.450 17.411 1.00 32.31 A ATOM 408 N ALA 47 22.095 30.709 16.669 1.00 29.35 A ATOM 409 H ALA 47 22.303 30.142 15.891 0.00 0.00 A ATOM 410 CA ALA 47 22.755 30.495 17.939 1.00 31.05 A ATOM 411 CB ALA 47 23.748 29.351 17.831 1.00 32.64 A ATOM 412 C ALA 47 23.452 31.776 18.369 1.00 33.92 A ATOM 413 O ALA 47 23.427 32.141 19.554 1.00 34.86 A ATOM 414 N LEU 48 24.053 32.468 17.400 1.00 34.01 A ATOM 415 H LEU 48 24.031 32.121 16.483 0.00 0.00 A ATOM 416 CA LEU 48 24.749 33.723 17.675 1.00 31.58 A ATOM 417 CB LEU 48 25.555 34.184 16.463 1.00 29.45 A ATOM 418 CG LEU 48 26.955 33.597 16.349 1.00 29.57 A ATOM 419 CD1 LEU 48 27.607 34.147 15.120 1.00 31.27 A ATOM 420 CD2 LEU 48 27.772 33.965 17.566 1.00 28.68 A ATOM 421 C LEU 48 23.762 34.801 18.085 1.00 30.35 A ATOM 422 O LEU 48 23.969 35.471 19.093 1.00 30.98 A ATOM 423 N LEU 49 22.670 34.932 17.334 1.00 28.73 A ATOM 424 H LEU 49 22.530 34.329 16.585 0.00 0.00 A ATOM 425 CA LEU 49 21.651 35.925 17.632 1.00 29.07 A ATOM 426 CB LEU 49 20.620 36.007 16.510 1.00 27.47 A ATOM 427 CG LEU 49 21.100 36.705 15.237 1.00 27.15 A ATOM 428 CD1 LEU 49 19.933 36.888 14.300 1.00 27.33 A ATOM 429 CD2 LEU 49 21.710 38.059 15.560 1.00 24.21 A ATOM 430 C LEU 49 20.963 35.612 18.948 1.00 31.23 A ATOM 431 O LEU 49 20.627 36.523 19.707 1.00 32.53 A ATOM 432 N GLY 50 20.804 34.321 19.228 1.00 33.10 A ATOM 433 H GLY 50 21.185 33.687 18.612 0.00 0.00 A ATOM 434 CA GLY 50 20.166 33.867 20.450 1.00 33.56 A ATOM 435 C GLY 50 20.964 34.323 21.654 1.00 36.09 A ATOM 436 O GLY 50 20.408 34.845 22.621 1.00 39.16 A ATOM 437 N ALA 51 22.280 34.163 21.591 1.00 35.37 A ATOM 438 H ALA 51 22.677 33.714 20.814 0.00 0.00 A ATOM 439 CA ALA 51 23.128 34.591 22.687 1.00 35.30 A ATOM 440 CB ALA 51 24.550 34.206 22.411 1.00 35.41 A ATOM 441 C ALA 51 23.003 36.105 22.857 1.00 35.83 A ATOM 442 O ALA 51 22.910 36.623 23.965 1.00 37.53 A ATOM 443 N ALA 52 22.943 36.813 21.744 1.00 35.15 A ATOM 444 H ALA 52 23.002 36.346 20.881 0.00 0.00 A ATOM 445 CA ALA 52 22.823 38.258 21.778 1.00 35.40 A ATOM 446 CB ALA 52 23.097 38.819 20.405 1.00 39.66 A ATOM 447 C ALA 52 21.454 38.703 22.246 1.00 33.57 A ATOM 448 O ALA 52 21.247 39.868 22.562 1.00 34.43 A ATOM 449 N ALA 53 20.517 37.771 22.269 1.00 33.47 A ATOM 450 H ALA 53 20.737 36.859 21.981 0.00 0.00 A ATOM 451 CA ALA 53 19.148 38.053 22.676 1.00 33.19 A ATOM 452 CB ALA 53 19.121 38.768 24.012 1.00 32.74 A ATOM 453 C ALA 53 18.489 38.906 21.628 1.00 32.79 A ATOM 454 O ALA 53 17.690 39.764 21.953 1.00 33.08 A ATOM 455 N LEU 54 18.870 38.711 20.373 1.00 34.72 A ATOM 456 H LEU 54 19.548 38.036 20.172 0.00 0.00 A ATOM 457 CA LEU 54 18.285 39.481 19.283 1.00 36.61 A ATOM 458 CB LEU 54 19.375 39.972 18.323 1.00 35.12 A ATOM 459 CG LEU 54 20.607 40.626 18.961 1.00 34.22 A ATOM 460 CD1 LEU 54 21.617 40.973 17.885 1.00 33.59 A ATOM 461 CD2 LEU 54 20.234 41.855 19.745 1.00 34.10 A ATOM 462 C LEU 54 17.220 38.678 18.524 1.00 38.57 A ATOM 463 O LEU 54 16.732 39.119 17.481 1.00 38.85 A ATOM 464 N GLY 55 16.855 37.510 19.054 1.00 41.26 A ATOM 465 H GLY 55 17.254 37.185 19.883 0.00 0.00 A ATOM 466 CA GLY 55 15.841 36.682 18.417 1.00 44.13 A ATOM 467 C GLY 55 16.415 35.651 17.467 1.00 46.32 A ATOM 468 O GLY 55 17.186 34.783 17.890 1.00 46.61 A ATOM 469 N ASP 56 16.045 35.738 16.190 1.00 48.25 A ATOM 470 H ASP 56 15.427 36.433 15.884 0.00 0.00 A ATOM 471 CA ASP 56 16.537 34.804 15.183 1.00 48.69 A ATOM 472 CB ASP 56 15.656 33.537 15.126 1.00 51.39 A ATOM 473 CG ASP 56 14.300 33.760 14.438 1.00 53.95 A ATOM 474 OD1 ASP 56 13.916 34.916 14.159 1.00 55.33 A ATOM 475 OD2 ASP 56 13.603 32.754 14.175 1.00 55.00 A ATOM 476 C ASP 56 16.695 35.430 13.796 1.00 48.46 A ATOM 477 O ASP 56 16.286 36.563 13.552 1.00 48.08 A ATOM 478 N ILE 57 17.301 34.671 12.894 1.00 50.37 A ATOM 479 H ILE 57 17.550 33.774 13.194 0.00 0.00 A ATOM 480 CA ILE 57 17.557 35.085 11.522 1.00 51.04 A ATOM 481 CB ILE 57 18.259 33.936 10.744 1.00 48.89 A ATOM 482 CG2 ILE 57 17.370 32.710 10.675 1.00 50.23 A ATOM 483 CG1 ILE 57 18.596 34.352 9.325 1.00 49.19 A ATOM 484 CD1 ILE 57 19.106 33.192 8.488 1.00 50.37 A ATOM 485 C ILE 57 16.246 35.454 10.845 1.00 53.96 A ATOM 486 O ILE 57 16.213 36.325 9.991 1.00 53.58 A ATOM 487 N GLY 58 15.160 34.834 11.286 1.00 58.46 A ATOM 488 H GLY 58 15.209 34.195 12.036 0.00 0.00 A ATOM 489 CA GLY 58 13.861 35.097 10.703 1.00 65.93 A ATOM 490 C GLY 58 13.279 36.460 11.011 1.00 71.39 A ATOM 491 O GLY 58 12.573 37.030 10.182 1.00 73.60 A ATOM 492 N LYS 59 13.524 36.980 12.205 1.00 76.35 A ATOM 493 H LYS 59 14.023 36.454 12.872 0.00 0.00 A ATOM 494 CA LYS 59 13.005 38.303 12.548 1.00 82.67 A ATOM 495 CB LYS 59 13.109 38.576 14.072 1.00 85.68 A ATOM 496 CG LYS 59 12.192 39.710 14.642 1.00 88.86 A ATOM 497 CD LYS 59 10.700 39.273 14.734 1.00 91.34 A ATOM 498 CE LYS 59 9.745 40.338 15.347 1.00 90.66 A ATOM 499 NZ LYS 59 8.328 39.844 15.576 1.00 85.90 A ATOM 500 HZ1 LYS 59 7.726 40.621 15.916 0.00 0.00 A ATOM 501 HZ2 LYS 59 8.332 39.081 16.284 0.00 0.00 A ATOM 502 HZ3 LYS 59 7.923 39.476 14.690 0.00 0.00 A ATOM 503 C LYS 59 13.824 39.344 11.772 1.00 84.14 A ATOM 504 O LYS 59 13.316 40.418 11.440 1.00 87.87 A ATOM 505 N LEU 60 15.067 39.001 11.437 1.00 82.86 A ATOM 506 H LEU 60 15.392 38.114 11.695 0.00 0.00 A ATOM 507 CA LEU 60 15.955 39.926 10.734 1.00 82.21 A ATOM 508 CB LEU 60 17.358 39.848 11.333 1.00 80.33 A ATOM 509 CG LEU 60 17.621 40.566 12.654 1.00 79.26 A ATOM 510 CD1 LEU 60 16.708 40.055 13.758 1.00 79.53 A ATOM 511 CD2 LEU 60 19.076 40.364 13.020 1.00 78.64 A ATOM 512 C LEU 60 16.068 39.880 9.204 1.00 82.49 A ATOM 513 O LEU 60 16.277 40.924 8.568 1.00 83.08 A ATOM 514 N PHE 61 15.969 38.694 8.608 1.00 81.98 A ATOM 515 H PHE 61 15.774 37.895 9.131 0.00 0.00 A ATOM 516 CA PHE 61 16.120 38.571 7.156 1.00 81.94 A ATOM 517 CB PHE 61 17.546 38.105 6.829 1.00 79.88 A ATOM 518 CG PHE 61 18.601 38.708 7.721 1.00 78.93 A ATOM 519 CD1 PHE 61 18.888 40.068 7.666 1.00 79.31 A ATOM 520 CD2 PHE 61 19.273 37.921 8.654 1.00 78.93 A ATOM 521 CE1 PHE 61 19.823 40.632 8.535 1.00 80.26 A ATOM 522 CE2 PHE 61 20.212 38.475 9.528 1.00 77.92 A ATOM 523 CZ PHE 61 20.487 39.829 9.471 1.00 78.35 A ATOM 524 C PHE 61 15.090 37.634 6.508 1.00 83.30 A ATOM 525 O PHE 61 15.436 36.552 6.026 1.00 84.15 A ATOM 526 N PRO 62 13.821 38.082 6.429 1.00 84.34 A ATOM 527 CD PRO 62 13.474 39.413 6.965 1.00 83.44 A ATOM 528 CA PRO 62 12.618 37.436 5.878 1.00 85.96 A ATOM 529 CB PRO 62 11.662 38.611 5.723 1.00 84.33 A ATOM 530 CG PRO 62 11.963 39.404 6.937 1.00 84.12 A ATOM 531 C PRO 62 12.673 36.607 4.587 1.00 87.87 A ATOM 532 O PRO 62 13.316 36.981 3.603 1.00 87.54 A ATOM 533 N ASP 63 11.935 35.498 4.596 1.00 90.63 A ATOM 534 H ASP 63 11.479 35.210 5.421 0.00 0.00 A ATOM 535 CA ASP 63 11.832 34.611 3.442 1.00 93.59 A ATOM 536 CB ASP 63 10.951 33.392 3.749 1.00 94.11 A ATOM 537 CG ASP 63 11.301 32.722 5.057 1.00 94.98 A ATOM 538 OD1 ASP 63 10.844 33.220 6.107 1.00 95.77 A ATOM 539 OD2 ASP 63 12.014 31.696 5.036 1.00 95.99 A ATOM 540 C ASP 63 11.126 35.420 2.370 1.00 95.99 A ATOM 541 O ASP 63 11.470 35.350 1.189 1.00 97.75 A ATOM 542 N THR 64 10.124 36.180 2.805 1.00 97.86 A ATOM 543 H THR 64 9.918 36.165 3.760 0.00 0.00 A ATOM 544 CA THR 64 9.312 37.025 1.928 1.00 99.80 A ATOM 545 CB THR 64 8.170 37.697 2.715 1.00 100.00 A ATOM 546 OG1 THR 64 8.714 38.419 3.834 1.00 100.00 A ATOM 547 HG1 THR 64 7.996 38.903 4.261 0.00 0.00 A ATOM 548 CG2 THR 64 7.178 36.643 3.213 1.00 100.00 A ATOM 549 C THR 64 10.086 38.116 1.184 1.00 100.00 A ATOM 550 O THR 64 9.882 38.308 −0.024 1.00 100.00 A ATOM 551 N ASP 65 10.929 38.856 1.908 1.00 100.00 A ATOM 552 H ASP 65 11.033 38.684 2.862 0.00 0.00 A ATOM 553 CA ASP 65 11.714 39.917 1.290 1.00 100.00 A ATOM 554 CB ASP 65 12.570 40.663 2.316 1.00 99.58 A ATOM 555 CG ASP 65 13.199 41.931 1.743 1.00 100.00 A ATOM 556 OD1 ASP 65 13.838 41.861 0.667 1.00 100.00 A ATOM 557 OD2 ASP 65 13.047 43.005 2.362 1.00 100.00 A ATOM 558 C ASP 65 12.586 39.294 0.207 1.00 100.00 A ATOM 559 O ASP 65 13.502 38.505 0.488 1.00 99.16 A ATOM 560 N PRO 66 12.290 39.631 −1.058 1.00 100.00 A ATOM 561 CD PRO 66 11.279 40.653 −1.384 1.00 100.00 A ATOM 562 CA PRO 66 12.963 39.170 −2.276 1.00 100.00 A ATOM 563 CB PRO 66 12.237 39.949 −3.373 1.00 100.00 A ATOM 564 CG PRO 66 11.809 41.212 −2.667 1.00 100.00 A ATOM 565 C PRO 66 14.475 39.398 −2.325 1.00 100.00 A ATOM 566 O PRO 66 15.199 38.624 −2.962 1.00 100.00 A ATOM 567 N ALA 67 14.955 40.443 −1.655 1.00 99.00 A ATOM 568 H ALA 67 14.353 41.027 −1.132 0.00 0.00 A ATOM 569 CA ALA 67 16.386 40.739 −1.639 1.00 98.20 A ATOM 570 CB ALA 67 16.646 42.021 −0.853 1.00 99.56 A ATOM 571 C ALA 67 17.176 39.571 −1.034 1.00 96.59 A ATOM 572 O ALA 67 18.321 39.299 −1.410 1.00 95.75 A ATOM 573 N PHE 68 16.529 38.856 −0.124 1.00 94.54 A ATOM 574 H PHE 68 15.613 39.118 0.122 0.00 0.00 A ATOM 575 CA PHE 68 17.150 37.728 0.539 1.00 92.56 A ATOM 576 CB PHE 68 16.497 37.527 1.904 1.00 93.21 A ATOM 577 CG PHE 68 16.397 38.794 2.709 1.00 93.98 A ATOM 578 CD1 PHE 68 15.301 39.035 3.525 1.00 94.45 A ATOM 579 CD2 PHE 68 17.402 39.759 2.641 1.00 94.64 A ATOM 580 CE1 PHE 68 15.206 40.218 4.265 1.00 94.66 A ATOM 581 CE2 PHE 68 17.315 40.945 3.378 1.00 94.74 A ATOM 582 CZ PHE 68 16.214 41.173 4.191 1.00 94.36 A ATOM 583 C PHE 68 17.068 36.468 −0.309 1.00 91.02 A ATOM 584 O PHE 68 17.317 35.365 0.179 1.00 89.78 A ATOM 585 N LYS 69 16.703 36.631 −1.577 1.00 90.57 A ATOM 586 H LYS 69 16.563 37.521 −1.960 0.00 0.00 A ATOM 587 CA LYS 69 16.603 35.505 −2.494 1.00 91.37 A ATOM 588 CB LYS 69 15.688 35.842 −3.666 1.00 92.63 A ATOM 589 CG LYS 69 15.421 34.659 −4.576 1.00 96.69 A ATOM 590 CD LYS 69 14.780 35.094 −5.888 1.00 100.00 A ATOM 591 CE LYS 69 14.689 33.930 −6.877 1.00 100.00 A ATOM 592 NZ LYS 69 14.189 34.361 −8.219 1.00 100.00 A ATOM 593 HZ1 LYS 69 14.148 33.533 −8.849 0.00 0.00 A ATOM 594 HZ2 LYS 69 14.833 35.072 −8.618 0.00 0.00 A ATOM 595 HZ3 LYS 69 13.236 34.764 −8.118 0.00 0.00 A ATOM 596 C LYS 69 18.006 35.163 −3.000 1.00 91.17 A ATOM 597 O LYS 69 18.775 36.062 −3.350 1.00 92.34 A ATOM 598 N GLY 70 18.335 33.867 −3.016 1.00 89.22 A ATOM 599 H GLY 70 17.689 33.181 −2.806 0.00 0.00 A ATOM 600 CA GLY 70 19.649 33.401 −3.437 1.00 85.18 A ATOM 601 C GLY 70 20.750 33.991 −2.569 1.00 82.41 A ATOM 602 O GLY 70 21.943 33.751 −2.799 1.00 81.68 A ATOM 603 N ALA 71 20.327 34.696 −1.519 1.00 80.11 A ATOM 604 H ALA 71 19.380 34.743 −1.311 0.00 0.00 A ATOM 605 CA ALA 71 21.220 35.386 −0.597 1.00 77.36 A ATOM 606 CB ALA 71 20.413 36.093 0.505 1.00 76.77 A ATOM 607 C ALA 71 22.343 34.556 0.012 1.00 74.26 A ATOM 608 O ALA 71 22.130 33.465 0.552 1.00 75.56 A ATOM 609 N ASP 72 23.545 35.103 −0.101 1.00 68.61 A ATOM 610 H ASP 72 23.646 35.966 −0.547 0.00 0.00 A ATOM 611 CA ASP 72 24.740 34.499 0.433 1.00 63.13 A ATOM 612 CB ASP 72 25.927 35.348 −0.023 1.00 64.22 A ATOM 613 CG ASP 72 27.233 34.917 0.590 1.00 67.88 A ATOM 614 OD1 ASP 72 27.396 35.062 1.820 1.00 72.46 A ATOM 615 OD2 ASP 72 28.121 34.463 −0.158 1.00 68.97 A ATOM 616 C ASP 72 24.568 34.520 1.962 1.00 59.50 A ATOM 617 O ASP 72 24.640 35.577 2.594 1.00 60.40 A ATOM 618 N SER 73 24.282 33.367 2.556 1.00 54.03 A ATOM 619 H SER 73 24.197 32.548 2.012 0.00 0.00 A ATOM 620 CA SER 73 24.089 33.303 3.997 1.00 48.00 A ATOM 621 CB SER 73 23.843 31.873 4.452 1.00 47.13 A ATOM 622 OG SER 73 22.514 31.485 4.180 1.00 46.04 A ATOM 623 HG SER 73 22.769 30.715 3.649 0.00 0.00 A ATOM 624 C SER 73 25.222 33.901 4.811 1.00 44.99 A ATOM 625 O SER 73 24.999 34.342 5.942 1.00 44.54 A ATOM 626 N ARG 74 26.432 33.911 4.259 1.00 40.57 A ATOM 627 H ARG 74 26.566 33.589 3.338 0.00 0.00 A ATOM 628 CA ARG 74 27.550 34.473 4.989 1.00 39.47 A ATOM 629 CB ARG 74 28.850 34.320 4.250 1.00 37.75 A ATOM 630 CG ARG 74 29.246 32.927 4.015 1.00 38.53 A ATOM 631 CD ARG 74 30.555 32.933 3.291 1.00 42.12 A ATOM 632 NE ARG 74 31.597 33.551 4.102 1.00 42.22 A ATOM 633 HE ARG 74 31.325 33.928 4.970 0.00 0.00 A ATOM 634 CZ ARG 74 32.873 33.619 3.748 1.00 43.91 A ATOM 635 NH1 ARG 74 33.749 34.192 4.561 1.00 48.23 A ATOM 636 HH11 ARG 74 33.426 34.551 5.452 0.00 0.00 A ATOM 637 HH12 ARG 74 34.742 34.310 4.413 0.00 0.00 A ATOM 638 NH2 ARG 74 33.271 33.120 2.580 1.00 43.15 A ATOM 639 HH21 ARG 74 32.611 32.684 1.960 0.00 0.00 A ATOM 640 HH22 ARG 74 34.236 33.153 2.303 0.00 0.00 A ATOM 641 C ARG 74 27.293 35.934 5.190 1.00 40.66 A ATOM 642 O ARG 74 27.756 36.511 6.165 1.00 42.69 A ATOM 643 N GLU 75 26.594 36.558 4.251 1.00 40.66 A ATOM 644 H GLU 75 26.323 36.086 3.428 0.00 0.00 A ATOM 645 CA GLU 75 26.287 37.966 4.418 1.00 43.69 A ATOM 646 CB GLU 75 25.596 38.541 3.193 1.00 48.70 A ATOM 647 CG GLU 75 26.382 38.299 1.930 1.00 60.49 A ATOM 648 CD GLU 75 26.342 39.469 0.973 1.00 67.19 A ATOM 649 OE1 GLU 75 27.341 40.237 0.967 1.00 73.04 A ATOM 650 OE2 GLU 75 25.332 39.610 0.235 1.00 68.85 A ATOM 651 C GLU 75 25.381 38.054 5.624 1.00 41.95 A ATOM 652 O GLU 75 25.731 38.676 6.626 1.00 42.62 A ATOM 653 N LEU 76 24.270 37.334 5.575 1.00 39.44 A ATOM 654 H LEU 76 24.102 36.788 4.776 0.00 0.00 A ATOM 655 CA LEU 76 23.341 37.350 6.687 1.00 38.36 A ATOM 656 CB LEU 76 22.278 36.267 6.524 1.00 42.91 A ATOM 657 CG LEU 76 21.344 36.488 5.334 1.00 44.80 A ATOM 658 CD1 LEU 76 20.286 35.397 5.230 1.00 47.42 A ATOM 659 CD2 LEU 76 20.686 37.824 5.516 1.00 46.89 A ATOM 660 C LEU 76 24.100 37.151 7.978 1.00 35.33 A ATOM 661 O LEU 76 23.910 37.900 8.922 1.00 36.74 A ATOM 662 N LEU 77 25.033 36.209 7.980 1.00 32.26 A ATOM 663 H LEU 77 25.204 35.702 7.167 0.00 0.00 A ATOM 664 CA LEU 77 25.814 35.934 9.175 1.00 32.74 A ATOM 665 CB LEU 77 26.788 34.785 8.935 1.00 30.27 A ATOM 666 CG LEU 77 27.811 34.555 10.048 1.00 25.16 A ATOM 667 CD1 LEU 77 27.089 34.175 11.322 1.00 25.07 A ATOM 668 CD2 LEU 77 28.789 33.475 9.638 1.00 23.86 A ATOM 669 C LEU 77 26.598 37.145 9.635 1.00 34.45 A ATOM 670 O LEU 77 26.495 37.559 10.791 1.00 34.03 A ATOM 671 N ARG 78 27.385 37.703 8.722 1.00 36.15 A ATOM 672 H ARG 78 27.400 37.329 7.819 0.00 0.00 A ATOM 673 CA ARG 78 28.222 38.857 9.022 1.00 39.09 A ATOM 674 CB ARG 78 29.013 39.291 7.780 1.00 40.57 A ATOM 675 CG ARG 78 29.996 38.253 7.241 1.00 44.47 A ATOM 676 CD ARG 78 30.703 38.746 5.979 1.00 48.34 A ATOM 677 NE ARG 78 30.627 37.787 4.875 1.00 55.63 A ATOM 678 HE ARG 78 31.081 36.930 5.097 0.00 0.00 A ATOM 679 CZ ARG 78 29.982 38.012 3.726 1.00 59.12 A ATOM 680 NH1 ARG 78 29.963 37.083 2.772 1.00 59.24 A ATOM 681 HH11 ARG 78 30.389 36.187 2.898 0.00 0.00 A ATOM 682 HH12 ARG 78 29.441 37.202 1.912 0.00 0.00 A ATOM 683 NH2 ARG 78 29.346 39.167 3.527 1.00 62.68 A ATOM 684 HH21 ARG 78 29.329 39.877 4.231 0.00 0.00 A ATOM 685 HH22 ARG 78 28.815 39.364 2.677 0.00 0.00 A ATOM 686 C ARG 78 27.415 40.026 9.574 1.00 40.22 A ATOM 687 O ARG 78 27.884 40.739 10.464 1.00 41.23 A ATOM 688 N GLU 79 26.200 40.208 9.057 1.00 40.87 A ATOM 689 H GLU 79 25.883 39.601 8.355 0.00 0.00 A ATOM 690 CA GLU 79 25.322 41.286 9.505 1.00 41.35 A ATOM 691 CB GLU 79 24.148 41.471 8.541 1.00 41.31 A ATOM 692 CG GLU 79 23.137 42.543 8.959 1.00 46.26 A ATOM 693 CD GLU 79 23.647 43.992 8.847 1.00 52.53 A ATOM 694 OE1 GLU 79 24.859 44.234 8.621 1.00 56.78 A ATOM 695 OE2 GLU 79 22.813 44.914 8.993 1.00 54.04 A ATOM 696 C GLU 79 24.806 40.978 10.903 1.00 41.50 A ATOM 697 O GLU 79 24.934 41.794 11.826 1.00 43.56 A ATOM 698 N ALA 80 24.231 39.795 11.067 1.00 40.34 A ATOM 699 H ALA 80 24.154 39.193 10.300 0.00 0.00 A ATOM 700 CA ALA 80 23.722 39.401 12.361 1.00 38.50 A ATOM 701 CB ALA 80 23.218 37.997 12.314 1.00 38.29 A ATOM 702 C ALA 80 24.888 39.525 13.327 1.00 38.93 A ATOM 703 O ALA 80 24.712 39.951 14.462 1.00 39.92 A ATOM 704 N TRP 81 26.095 39.248 12.845 1.00 38.89 A ATOM 705 H TRP 81 26.189 38.979 11.916 0.00 0.00 A ATOM 706 CA TRP 81 27.270 39.362 13.696 1.00 40.90 A ATOM 707 CB TRP 81 28.503 38.741 13.050 1.00 35.57 A ATOM 708 CG TRP 81 29.729 38.853 13.914 1.00 30.15 A ATOM 709 CD2 TRP 81 29.848 38.483 15.294 1.00 25.94 A ATOM 710 CE2 TRP 81 31.170 38.782 15.695 1.00 24.78 A ATOM 711 CE3 TRP 81 28.971 37.925 16.226 1.00 26.30 A ATOM 712 CD1 TRP 81 30.945 39.344 13.546 1.00 30.72 A ATOM 713 NE1 TRP 81 31.819 39.304 14.610 1.00 28.04 A ATOM 714 HE1 TRP 81 32.775 39.549 14.586 0.00 0.00 A ATOM 715 CZ2 TRP 81 31.635 38.546 16.986 1.00 23.98 A ATOM 716 CZ3 TRP 81 29.434 37.685 17.512 1.00 27.28 A ATOM 717 CH2 TRP 81 30.758 37.997 17.880 1.00 25.88 A ATOM 718 C TRP 81 27.554 40.820 14.015 1.00 45.31 A ATOM 719 O TRP 81 27.923 41.145 15.144 1.00 48.12 A ATOM 720 N ARG 82 27.397 41.694 13.021 1.00 48.82 A ATOM 721 H ARG 82 27.121 41.368 12.140 0.00 0.00 A ATOM 722 CA ARG 82 27.631 43.125 13.214 1.00 51.16 A ATOM 723 CB ARG 82 27.320 43.928 11.946 1.00 55.67 A ATOM 724 CG ARG 82 27.481 45.454 12.126 1.00 62.40 A ATOM 725 CD ARG 82 27.078 46.261 10.873 1.00 66.23 A ATOM 726 NE ARG 82 25.644 46.180 10.598 1.00 68.88 A ATOM 727 HE ARG 82 25.401 45.636 9.805 0.00 0.00 A ATOM 728 CZ ARG 82 24.705 46.773 11.330 1.00 70.59 A ATOM 729 NH1 ARG 82 23.428 46.628 11.008 1.00 70.90 A ATOM 730 HH11 ARG 82 23.243 46.088 10.178 0.00 0.00 A ATOM 731 HH12 ARG 82 22.658 47.037 11.489 0.00 0.00 A ATOM 732 NH2 ARG 82 25.044 47.539 12.366 1.00 73.55 A ATOM 733 HH21 ARG 82 26.015 47.670 12.584 0.00 0.00 A ATOM 734 HH22 ARG 82 24.375 48.011 12.943 0.00 0.00 A ATOM 735 C ARG 82 26.737 43.625 14.323 1.00 50.35 A ATOM 736 O ARG 82 27.219 44.083 15.361 1.00 50.43 A ATOM 737 N ARG 83 25.433 43.492 14.107 1.00 49.55 A ATOM 738 H ARG 83 25.156 43.044 13.279 0.00 0.00 A ATOM 739 CA ARG 83 24.444 43.932 15.074 1.00 51.28 A ATOM 740 CB ARG 83 23.047 43.550 14.597 1.00 54.08 A ATOM 741 CG ARG 83 22.798 44.048 13.195 1.00 60.67 A ATOM 742 CD ARG 83 21.381 43.846 12.733 1.00 67.28 A ATOM 743 NE ARG 83 21.274 44.146 11.305 1.00 74.78 A ATOM 744 HE ARG 83 22.116 44.336 10.824 0.00 0.00 A ATOM 745 CZ ARG 83 20.143 44.105 10.599 1.00 78.71 A ATOM 746 NH1 ARG 83 20.157 44.396 9.297 1.00 81.57 A ATOM 747 HH11 ARG 83 21.043 44.618 8.854 0.00 0.00 A ATOM 748 HH12 ARG 83 19.355 44.371 8.702 0.00 0.00 A ATOM 749 NH2 ARG 83 19.001 43.761 11.186 1.00 81.77 A ATOM 750 HH21 ARG 83 18.991 43.520 12.160 0.00 0.00 A ATOM 751 HH22 ARG 83 18.130 43.700 10.690 0.00 0.00 A ATOM 752 C ARG 83 24.745 43.374 16.460 1.00 50.32 A ATOM 753 O ARG 83 24.608 44.079 17.465 1.00 50.88 A ATOM 754 N ILE 84 25.234 42.141 16.507 1.00 48.38 A ATOM 755 H ILE 84 25.350 41.622 15.683 0.00 0.00 A ATOM 756 CA ILE 84 25.578 41.525 17.778 1.00 48.08 A ATOM 757 CB ILE 84 25.959 40.041 17.591 1.00 47.86 A ATOM 758 CG2 ILE 84 26.522 39.462 18.886 1.00 47.48 A ATOM 759 CG1 ILE 84 24.728 39.245 17.174 1.00 47.12 A ATOM 760 CD1 ILE 84 25.039 37.834 16.797 1.00 48.73 A ATOM 761 C ILE 84 26.727 42.282 18.451 1.00 47.05 A ATOM 762 O ILE 84 26.673 42.586 19.645 1.00 45.94 A ATOM 763 N GLN 85 27.751 42.611 17.676 1.00 46.98 A ATOM 764 H GLN 85 27.729 42.373 16.724 0.00 0.00 A ATOM 765 CA GLN 85 28.895 43.318 18.223 1.00 48.79 A ATOM 766 CB GLN 85 30.000 43.448 17.185 1.00 50.08 A ATOM 767 CG GLN 85 30.688 42.138 16.878 1.00 53.33 A ATOM 768 CD GLN 85 31.848 42.294 15.918 1.00 54.89 A ATOM 769 OE1 GLN 85 33.001 42.077 16.286 1.00 56.61 A ATOM 770 NE2 GLN 85 31.549 42.660 14.673 1.00 55.74 A ATOM 771 HE21 GLN 85 30.611 42.808 14.440 0.00 0.00 A ATOM 772 HE22 GLN 85 32.298 42.746 14.053 0.00 0.00 A ATOM 773 C GLN 85 28.482 44.681 18.717 1.00 49.22 A ATOM 774 O GLN 85 29.008 45.173 19.718 1.00 50.10 A ATOM 775 N ALA 86 27.522 45.278 18.019 1.00 48.34 A ATOM 776 H ALA 86 27.154 44.815 17.238 0.00 0.00 A ATOM 777 CA ALA 86 27.012 46.588 18.385 1.00 48.58 A ATOM 778 CB ALA 86 26.001 47.069 17.376 1.00 49.64 A ATOM 779 C ALA 86 26.368 46.483 19.749 1.00 49.30 A ATOM 780 O ALA 86 26.564 47.351 20.600 1.00 52.84 A ATOM 781 N LYS 87 25.649 45.392 19.988 1.00 47.54 A ATOM 782 H LYS 87 25.536 44.708 19.293 0.00 0.00 A ATOM 783 CA LYS 87 25.019 45.214 21.283 1.00 46.71 A ATOM 784 CB LYS 87 24.063 44.021 21.270 1.00 47.13 A ATOM 785 CG LYS 87 22.912 44.155 22.267 1.00 49.79 A ATOM 786 CD LYS 87 22.104 42.853 22.445 1.00 51.88 A ATOM 787 CE LYS 87 21.010 42.981 23.531 1.00 50.36 A ATOM 788 NZ LYS 87 20.829 41.733 24.325 1.00 47.38 A ATOM 789 HZ1 LYS 87 20.124 41.875 25.096 0.00 0.00 A ATOM 790 HZ2 LYS 87 21.715 41.481 24.811 0.00 0.00 A ATOM 791 HZ3 LYS 87 20.540 40.939 23.728 0.00 0.00 A ATOM 792 C LYS 87 26.123 45.031 22.332 1.00 47.40 A ATOM 793 O LYS 87 25.847 44.756 23.495 1.00 48.61 A ATOM 794 N GLY 88 27.375 45.150 21.902 1.00 47.77 A ATOM 795 H GLY 88 27.621 45.274 20.981 0.00 0.00 A ATOM 796 CA GLY 88 28.497 45.028 22.806 1.00 52.16 A ATOM 797 C GLY 88 28.976 43.625 23.155 1.00 55.12 A ATOM 798 O GLY 88 29.582 43.427 24.219 1.00 57.62 A ATOM 799 N TYR 89 28.720 42.642 22.295 1.00 55.10 A ATOM 800 H TYR 89 28.246 42.832 21.459 0.00 0.00 A ATOM 801 CA TYR 89 29.178 41.284 22.589 1.00 52.66 A ATOM 802 CB TYR 89 28.057 40.249 22.386 1.00 50.97 A ATOM 803 CG TYR 89 26.827 40.439 23.261 1.00 48.53 A ATOM 804 CD1 TYR 89 25.639 40.934 22.723 1.00 48.39 A ATOM 805 CE1 TYR 89 24.495 41.091 23.503 1.00 46.87 A ATOM 806 CD2 TYR 89 26.841 40.107 24.614 1.00 48.16 A ATOM 807 CE2 TYR 89 25.690 40.266 25.413 1.00 49.29 A ATOM 808 CZ TYR 89 24.521 40.761 24.843 1.00 49.10 A ATOM 809 OH TYR 89 23.382 40.955 25.606 1.00 50.09 A ATOM 810 HH TYR 89 23.603 40.837 26.537 0.00 0.00 A ATOM 811 C TYR 89 30.385 40.940 21.721 1.00 51.44 A ATOM 812 O TYR 89 30.676 41.627 20.740 1.00 51.77 A ATOM 813 N THR 90 31.114 39.910 22.126 1.00 50.40 A ATOM 814 H THR 90 30.891 39.457 22.965 0.00 0.00 A ATOM 815 CA THR 90 32.280 39.443 21.394 1.00 51.69 A ATOM 816 CB THR 90 33.564 39.962 21.999 1.00 53.08 A ATOM 817 OG1 THR 90 33.507 39.817 23.422 1.00 56.38 A ATOM 818 HG1 THR 90 32.785 40.345 23.783 0.00 0.00 A ATOM 819 CG2 THR 90 33.742 41.406 21.648 1.00 56.98 A ATOM 820 C THR 90 32.288 37.932 21.453 1.00 50.53 A ATOM 821 O THR 90 31.923 37.336 22.477 1.00 49.59 A ATOM 822 N LEU 91 32.738 37.322 20.362 1.00 48.12 A ATOM 823 H LEU 91 33.083 37.857 19.619 0.00 0.00 A ATOM 824 CA LEU 91 32.754 35.873 20.241 1.00 44.77 A ATOM 825 CB LEU 91 33.167 35.463 18.836 1.00 40.48 A ATOM 826 CG LEU 91 32.735 34.053 18.486 1.00 38.36 A ATOM 827 CD1 LEU 91 31.240 34.027 18.311 1.00 41.67 A ATOM 828 CD2 LEU 91 33.391 33.647 17.211 1.00 39.76 A ATOM 829 C LEU 91 33.562 35.089 21.263 1.00 43.74 A ATOM 830 O LEU 91 34.758 35.300 21.445 1.00 44.61 A ATOM 831 N GLY 92 32.863 34.215 21.969 1.00 43.20 A ATOM 832 H GLY 92 31.900 34.176 21.829 0.00 0.00 A ATOM 833 CA GLY 92 33.508 33.359 22.939 1.00 42.61 A ATOM 834 C GLY 92 34.012 32.235 22.070 1.00 41.85 A ATOM 835 O GLY 92 35.211 31.998 22.000 1.00 46.57 A ATOM 836 N ASN 93 33.082 31.573 21.384 1.00 37.54 A ATOM 837 H ASN 93 32.140 31.840 21.477 0.00 0.00 A ATOM 838 CA ASN 93 33.377 30.479 20.458 1.00 32.87 A ATOM 839 CB ASN 93 34.188 29.379 21.109 1.00 30.40 A ATOM 840 CG ASN 93 33.424 28.681 22.180 1.00 31.60 A ATOM 841 OD1 ASN 93 33.347 27.461 22.198 1.00 30.63 A ATOM 842 ND2 ASN 93 32.836 29.452 23.090 1.00 33.68 A ATOM 843 HD21 ASN 93 32.936 30.415 23.047 0.00 0.00 A ATOM 844 HD22 ASN 93 32.317 29.002 23.781 0.00 0.00 A ATOM 845 C ASN 93 32.063 29.889 20.002 1.00 31.30 A ATOM 846 O ASN 93 31.026 30.080 20.644 1.00 30.67 A ATOM 847 N VAL 94 32.114 29.170 18.892 1.00 29.84 A ATOM 848 H VAL 94 32.974 29.020 18.438 0.00 0.00 A ATOM 849 CA VAL 94 30.936 28.547 18.326 1.00 28.71 A ATOM 850 CB VAL 94 30.491 29.262 17.041 1.00 26.56 A ATOM 851 CG1 VAL 94 30.169 30.708 17.332 1.00 27.50 A ATOM 852 CG2 VAL 94 31.576 29.185 15.998 1.00 27.05 A ATOM 853 C VAL 94 31.259 27.100 17.990 1.00 29.69 A ATOM 854 O VAL 94 32.422 26.749 17.732 1.00 31.55 A ATOM 855 N ASP 95 30.231 26.261 18.038 1.00 29.21 A ATOM 856 H ASP 95 29.341 26.584 18.288 0.00 0.00 A ATOM 857 CA ASP 95 30.358 24.853 17.717 1.00 25.98 A ATOM 858 CB ASP 95 30.364 23.993 18.975 1.00 26.33 A ATOM 859 CG ASP 95 30.752 22.560 18.688 1.00 29.22 A ATOM 860 OD1 ASP 95 31.043 21.793 19.627 1.00 31.70 A ATOM 861 OD2 ASP 95 30.770 22.171 17.510 1.00 31.46 A ATOM 862 C ASP 95 29.150 24.511 16.872 1.00 25.28 A ATOM 863 O ASP 95 28.003 24.781 17.271 1.00 26.63 A ATOM 864 N VAL 96 29.414 23.948 15.699 1.00 21.48 A ATOM 865 H VAL 96 30.347 23.732 15.502 0.00 0.00 A ATOM 866 CA VAL 96 28.370 23.571 14.764 1.00 20.69 A ATOM 867 CB VAL 96 28.559 24.315 13.438 1.00 17.65 A ATOM 868 CG1 VAL 96 27.429 23.976 12.457 1.00 14.81 A ATOM 869 CG2 VAL 96 28.618 25.800 13.700 1.00 14.55 A ATOM 870 C VAL 96 28.370 22.062 14.511 1.00 22.28 A ATOM 871 O VAL 96 29.417 21.446 14.312 1.00 23.85 A ATOM 872 N THR 97 27.195 21.459 14.520 1.00 22.37 A ATOM 873 H THR 97 26.385 21.977 14.662 0.00 0.00 A ATOM 874 CA THR 97 27.090 20.036 14.277 1.00 24.11 A ATOM 875 CB THR 97 26.451 19.342 15.463 1.00 23.64 A ATOM 876 OG1 THR 97 27.254 19.560 16.624 1.00 28.34 A ATOM 877 HG1 THR 97 28.136 19.404 16.269 0.00 0.00 A ATOM 878 CG2 THR 97 26.341 17.877 15.214 1.00 22.64 A ATOM 879 C THR 97 26.184 19.858 13.075 1.00 26.92 A ATOM 880 O THR 97 25.045 20.330 13.085 1.00 30.16 A ATOM 881 N ILE 98 26.702 19.239 12.020 1.00 28.47 A ATOM 882 H ILE 98 27.629 18.923 12.043 0.00 0.00 A ATOM 883 CA ILE 98 25.916 18.997 10.810 1.00 27.52 A ATOM 884 CB ILE 98 26.772 19.065 9.561 1.00 24.94 A ATOM 885 CG2 ILE 98 25.912 18.830 8.338 1.00 23.03 A ATOM 886 CG1 ILE 98 27.463 20.418 9.490 1.00 24.43 A ATOM 887 CD1 ILE 98 28.555 20.465 8.482 1.00 26.74 A ATOM 888 C ILE 98 25.376 17.593 10.899 1.00 28.50 A ATOM 889 O ILE 98 26.138 16.641 11.069 1.00 32.70 A ATOM 890 N ILE 99 24.066 17.454 10.835 1.00 26.36 A ATOM 891 H ILE 99 23.476 18.224 10.687 0.00 0.00 A ATOM 892 CA ILE 99 23.477 16.130 10.905 1.00 23.28 A ATOM 893 CB ILE 99 22.292 16.089 11.863 1.00 20.87 A ATOM 894 CG2 ILE 99 21.782 14.676 11.983 1.00 19.16 A ATOM 895 CG1 ILE 99 22.736 16.586 13.230 1.00 19.32 A ATOM 896 CD1 ILE 99 21.613 16.952 14.126 1.00 18.53 A ATOM 897 C ILE 99 23.017 15.862 9.499 1.00 22.56 A ATOM 898 O ILE 99 21.967 16.331 9.088 1.00 23.50 A ATOM 899 N ALA 100 23.840 15.162 8.740 1.00 22.47 A ATOM 900 H ALA 100 24.678 14.819 9.121 0.00 0.00 A ATOM 901 CA ALA 100 23.515 14.861 7.364 1.00 24.34 A ATOM 902 CB ALA 100 24.115 15.917 6.455 1.00 24.86 A ATOM 903 C ALA 100 24.054 13.484 7.027 1.00 26.12 A ATOM 904 O ALA 100 25.068 13.067 7.570 1.00 25.13 A ATOM 905 N GLN 101 23.328 12.750 6.190 1.00 30.20 A ATOM 906 H GLN 101 22.495 13.128 5.836 0.00 0.00 A ATOM 907 CA GLN 101 23.743 11.403 5.794 1.00 32.72 A ATOM 908 CB GLN 101 22.543 10.593 5.302 1.00 36.25 A ATOM 909 CG GLN 101 22.812 9.113 5.111 1.00 37.82 A ATOM 910 CD GLN 101 22.853 8.372 6.419 1.00 41.25 A ATOM 911 OE1 GLN 101 23.512 7.344 6.538 1.00 44.59 A ATOM 912 NE2 GLN 101 22.129 8.877 7.415 1.00 41.70 A ATOM 913 HE21 GLN 101 21.571 9.668 7.268 0.00 0.00 A ATOM 914 HE22 GLN 101 22.208 8.420 8.271 0.00 0.00 A ATOM 915 C GLN 101 24.732 11.538 4.661 1.00 32.61 A ATOM 916 O GLN 101 25.614 10.699 4.491 1.00 32.65 A ATOM 917 N ALA 102 24.528 12.575 3.855 1.00 31.25 A ATOM 918 H ALA 102 23.781 13.194 3.998 0.00 0.00 A ATOM 919 CA ALA 102 25.381 12.854 2.717 1.00 30.26 A ATOM 920 CB ALA 102 25.123 11.858 1.638 1.00 31.87 A ATOM 921 C ALA 102 25.056 14.246 2.215 1.00 30.69 A ATOM 922 O ALA 102 23.915 14.689 2.322 1.00 33.23 A ATOM 923 N PRO 103 26.013 14.897 1.540 1.00 29.49 A ATOM 924 CD PRO 103 25.786 16.217 0.934 1.00 27.63 A ATOM 925 CA PRO 103 27.359 14.405 1.223 1.00 29.62 A ATOM 926 CB PRO 103 27.785 15.321 0.089 1.00 27.24 A ATOM 927 CG PRO 103 27.166 16.596 0.476 1.00 27.65 A ATOM 928 C PRO 103 28.351 14.441 2.387 1.00 31.08 A ATOM 929 O PRO 103 28.035 14.923 3.476 1.00 34.18 A ATOM 930 N LYS 104 29.548 13.913 2.149 1.00 31.23 A ATOM 931 H LYS 104 29.737 13.555 1.260 0.00 0.00 A ATOM 932 CA LYS 104 30.600 13.868 3.160 1.00 30.55 A ATOM 933 CB LYS 104 31.747 13.005 2.647 1.00 32.11 A ATOM 934 CG LYS 104 32.732 12.586 3.710 1.00 39.62 A ATOM 935 CD LYS 104 32.126 11.534 4.617 1.00 47.76 A ATOM 936 CE LYS 104 33.138 10.969 5.605 1.00 51.39 A ATOM 937 NZ LYS 104 32.555 9.780 6.303 1.00 58.65 A ATOM 938 HZ1 LYS 104 32.310 9.059 5.593 0.00 0.00 A ATOM 939 HZ2 LYS 104 31.692 10.041 6.822 0.00 0.00 A ATOM 940 HZ3 LYS 104 33.237 9.373 6.976 0.00 0.00 A ATOM 941 C LYS 104 31.118 15.274 3.521 1.00 30.70 A ATOM 942 O LYS 104 31.940 15.856 2.804 1.00 33.15 A ATOM 943 N MET 105 30.641 15.810 4.636 1.00 27.17 A ATOM 944 H MET 105 29.957 15.309 5.127 0.00 0.00 A ATOM 945 CA MET 105 31.038 17.131 5.077 1.00 23.11 A ATOM 946 CB MET 105 30.221 17.522 6.287 1.00 20.55 A ATOM 947 CG MET 105 28.752 17.435 6.040 1.00 20.86 A ATOM 948 SD MET 105 28.348 18.475 4.664 1.00 24.64 A ATOM 949 CE MET 105 26.592 18.112 4.428 1.00 25.36 A ATOM 950 C MET 105 32.498 17.220 5.442 1.00 24.75 A ATOM 951 O MET 105 33.165 18.190 5.112 1.00 26.42 A ATOM 952 N LEU 106 33.012 16.164 6.045 1.00 26.60 A ATOM 953 H LEU 106 32.428 15.424 6.141 0.00 0.00 A ATOM 954 CA LEU 106 34.384 16.131 6.530 1.00 30.92 A ATOM 955 CB LEU 106 34.840 14.710 6.830 1.00 33.23 A ATOM 956 CG LEU 106 36.193 14.730 7.550 1.00 35.71 A ATOM 957 CD1 LEU 106 36.080 15.518 8.860 1.00 34.86 A ATOM 958 CD2 LEU 106 36.661 13.316 7.817 1.00 39.13 A ATOM 959 C LEU 106 35.502 16.878 5.815 1.00 33.00 A ATOM 960 O LEU 106 36.145 17.730 6.415 1.00 34.83 A ATOM 961 N PRO 107 35.783 16.551 4.550 1.00 34.66 A ATOM 962 CD PRO 107 35.070 15.630 3.653 1.00 35.54 A ATOM 963 CA PRO 107 36.860 17.245 3.830 1.00 34.02 A ATOM 964 CB PRO 107 36.856 16.551 2.475 1.00 33.94 A ATOM 965 CG PRO 107 35.418 16.196 2.296 1.00 35.46 A ATOM 966 C PRO 107 36.682 18.750 3.654 1.00 34.13 A ATOM 967 O PRO 107 37.658 19.471 3.440 1.00 35.83 A ATOM 968 N HIS 108 35.445 19.228 3.729 1.00 32.20 A ATOM 969 H HIS 108 34.708 18.628 3.974 0.00 0.00 A ATOM 970 CA HIS 108 35.186 20.648 3.539 1.00 32.18 A ATOM 971 CB HIS 108 33.823 20.831 2.899 1.00 29.32 A ATOM 972 CG HIS 108 33.598 19.930 1.737 1.00 30.49 A ATOM 973 CD2 HIS 108 32.999 18.719 1.654 1.00 32.25 A ATOM 974 ND1 HIS 108 34.077 20.210 0.477 1.00 32.65 A ATOM 975 HD1 HIS 108 34.500 21.047 0.187 0.00 0.00 A ATOM 976 CE1 HIS 108 33.789 19.205 −0.333 1.00 33.70 A ATOM 977 NE2 HIS 108 33.135 18.287 0.357 1.00 33.09 A ATOM 978 HE2 HIS 108 32.792 17.434 0.009 0.00 0.00 A ATOM 979 C HIS 108 35.255 21.453 4.822 1.00 32.37 A ATOM 980 O HIS 108 35.450 22.665 4.802 1.00 35.13 A ATOM 981 N ILE 109 35.165 20.769 5.946 1.00 30.80 A ATOM 982 H ILE 109 35.109 19.791 5.914 0.00 0.00 A ATOM 983 CA ILE 109 35.169 21.441 7.223 1.00 28.67 A ATOM 984 CB ILE 109 35.079 20.428 8.358 1.00 25.44 A ATOM 985 CG2 ILE 109 35.055 21.141 9.682 1.00 24.26 A ATOM 986 CG1 ILE 109 33.800 19.595 8.170 1.00 23.97 A ATOM 987 CD1 ILE 109 33.542 18.564 9.221 1.00 21.85 A ATOM 988 C ILE 109 36.221 22.524 7.476 1.00 31.02 A ATOM 989 O ILE 109 35.858 23.625 7.868 1.00 34.59 A ATOM 990 N PRO 110 37.508 22.285 7.157 1.00 31.82 A ATOM 991 CD PRO 110 38.108 21.141 6.464 1.00 33.75 A ATOM 992 CA PRO 110 38.532 23.318 7.398 1.00 32.00 A ATOM 993 CB PRO 110 39.808 22.675 6.868 1.00 31.54 A ATOM 994 CG PRO 110 39.527 21.221 6.952 1.00 34.69 A ATOM 995 C PRO 110 38.242 24.608 6.641 1.00 31.15 A ATOM 996 O PRO 110 38.387 25.710 7.179 1.00 30.73 A ATOM 997 N GLN 111 37.861 24.469 5.378 1.00 29.83 A ATOM 998 H GLN 111 37.780 23.576 4.984 0.00 0.00 A ATOM 999 CA GLN 111 37.531 25.636 4.585 1.00 29.52 A ATOM 1000 CB GLN 111 37.184 25.221 3.166 1.00 27.95 A ATOM 1001 CG GLN 111 36.951 26.377 2.247 1.00 26.61 A ATOM 1002 CD GLN 111 38.113 27.314 2.235 1.00 26.95 A ATOM 1003 OE1 GLN 111 37.945 28.506 2.399 1.00 31.59 A ATOM 1004 NE2 GLN 111 39.309 26.780 2.081 1.00 28.41 A ATOM 1005 HE21 GLN 111 39.362 25.808 2.012 0.00 0.00 A ATOM 1006 HE22 GLN 111 40.046 27.428 2.045 0.00 0.00 A ATOM 1007 C GLN 111 36.348 26.360 5.238 1.00 31.21 A ATOM 1008 O GLN 111 36.301 27.589 5.241 1.00 34.73 A ATOM 1009 N MET 112 35.415 25.595 5.811 1.00 30.63 A ATOM 1010 H MET 112 35.502 24.621 5.771 0.00 0.00 A ATOM 1011 CA MET 112 34.248 26.160 6.487 1.00 29.57 A ATOM 1012 CB MET 112 33.338 25.064 7.035 1.00 29.32 A ATOM 1013 CG MET 112 32.466 24.379 6.023 1.00 29.15 A ATOM 1014 SD MET 112 31.270 23.304 6.822 1.00 28.95 A ATOM 1015 CE MET 112 31.593 21.844 5.973 1.00 28.88 A ATOM 1016 C MET 112 34.742 26.983 7.655 1.00 29.94 A ATOM 1017 O MET 112 34.348 28.136 7.833 1.00 28.77 A ATOM 1018 N ARG 113 35.629 26.385 8.444 1.00 29.79 A ATOM 1019 H ARG 113 35.903 25.477 8.220 0.00 0.00 A ATOM 1020 CA ARG 113 36.184 27.066 9.603 1.00 31.35 A ATOM 1021 CB ARG 113 37.147 26.168 10.365 1.00 26.63 A ATOM 1022 CG ARG 113 36.504 24.924 10.854 1.00 26.05 A ATOM 1023 CD ARG 113 37.494 24.063 11.574 1.00 28.17 A ATOM 1024 NE ARG 113 37.869 24.664 12.841 1.00 29.99 A ATOM 1025 HE ARG 113 37.174 25.212 13.261 0.00 0.00 A ATOM 1026 CZ ARG 113 39.058 24.511 13.409 1.00 33.94 A ATOM 1027 NH1 ARG 113 39.313 25.096 14.570 1.00 35.54 A ATOM 1028 HH11 ARG 113 38.591 25.682 14.975 0.00 0.00 A ATOM 1029 HH12 ARG 113 40.169 25.023 15.081 0.00 0.00 A ATOM 1030 NH2 ARG 113 40.005 23.804 12.797 1.00 37.16 A ATOM 1031 HH21 ARG 113 39.804 23.364 11.923 0.00 0.00 A ATOM 1032 HH22 ARG 113 40.895 23.648 13.225 0.00 0.00 A ATOM 1033 C ARG 113 36.879 28.340 9.160 1.00 32.51 A ATOM 1034 O ARG 113 36.861 29.340 9.870 1.00 34.70 A ATOM 1035 N VAL 114 37.457 28.323 7.970 1.00 32.05 A ATOM 1036 H VAL 114 37.453 27.508 7.430 0.00 0.00 A ATOM 1037 CA VAL 114 38.114 29.513 7.471 1.00 33.20 A ATOM 1038 CB VAL 114 38.882 29.211 6.214 1.00 35.24 A ATOM 1039 CG1 VAL 114 39.283 30.505 5.527 1.00 36.47 A ATOM 1040 CG2 VAL 114 40.099 28.370 6.573 1.00 39.01 A ATOM 1041 C VAL 114 37.089 30.598 7.185 1.00 31.95 A ATOM 1042 O VAL 114 37.251 31.743 7.599 1.00 31.85 A ATOM 1043 N PHE 115 36.021 30.215 6.503 1.00 29.67 A ATOM 1044 H PHE 115 35.953 29.278 6.215 0.00 0.00 A ATOM 1045 CA PHE 115 34.959 31.140 6.165 1.00 29.11 A ATOM 1046 CB PHE 115 33.934 30.432 5.305 1.00 26.27 A ATOM 1047 CG PHE 115 34.351 30.262 3.894 1.00 25.94 A ATOM 1048 CD1 PHE 115 33.697 29.361 3.076 1.00 25.63 A ATOM 1049 CD2 PHE 115 35.351 31.049 3.356 1.00 26.42 A ATOM 1050 CE1 PHE 115 34.027 29.256 1.745 1.00 26.24 A ATOM 1051 CE2 PHE 115 35.687 30.948 2.022 1.00 27.52 A ATOM 1052 CZ PHE 115 35.021 30.049 1.216 1.00 26.42 A ATOM 1053 C PHE 115 34.249 31.701 7.383 1.00 31.12 A ATOM 1054 O PHE 115 33.966 32.900 7.464 1.00 31.91 A ATOM 1055 N ILE 116 33.954 30.827 8.333 1.00 31.88 A ATOM 1056 H ILE 116 34.229 29.901 8.225 0.00 0.00 A ATOM 1057 CA ILE 116 33.236 31.237 9.520 1.00 31.22 A ATOM 1058 CB ILE 116 32.717 30.029 10.283 1.00 27.39 A ATOM 1059 CG2 ILE 116 32.012 30.477 11.539 1.00 26.34 A ATOM 1060 CG1 ILE 116 31.756 29.252 9.379 1.00 26.71 A ATOM 1061 CD1 ILE 116 31.384 27.882 9.877 1.00 27.87 A ATOM 1062 C ILE 116 34.067 32.122 10.412 1.00 33.95 A ATOM 1063 O ILE 116 33.584 33.141 10.894 1.00 35.42 A ATOM 1064 N ALA 117 35.332 31.764 10.591 1.00 37.02 A ATOM 1065 H ALA 117 35.689 30.965 10.149 0.00 0.00 A ATOM 1066 CA ALA 117 36.226 32.543 11.445 1.00 38.79 A ATOM 1067 CB ALA 117 37.526 31.814 11.671 1.00 38.83 A ATOM 1068 C ALA 117 36.485 33.900 10.840 1.00 39.68 A ATOM 1069 O ALA 117 36.752 34.863 11.553 1.00 40.73 A ATOM 1070 N GLU 118 36.443 33.967 9.517 1.00 42.66 A ATOM 1071 H GLU 118 36.327 33.160 8.974 0.00 0.00 A ATOM 1072 CA GLU 118 36.637 35.238 8.839 1.00 45.20 A ATOM 1073 CB GLU 118 36.726 35.067 7.319 1.00 50.39 A ATOM 1074 CG GLU 118 38.042 34.483 6.820 1.00 57.15 A ATOM 1075 CD GLU 118 38.282 34.755 5.343 1.00 61.48 A ATOM 1076 OE1 GLU 118 39.442 34.557 4.918 1.00 63.37 A ATOM 1077 OE2 GLU 118 37.329 35.169 4.616 1.00 62.08 A ATOM 1078 C GLU 118 35.436 36.087 9.167 1.00 42.71 A ATOM 1079 O GLU 118 35.557 37.101 9.844 1.00 42.34 A ATOM 1080 N ASP 119 34.269 35.617 8.745 1.00 41.12 A ATOM 1081 H ASP 119 34.224 34.776 8.240 0.00 0.00 A ATOM 1082 CA ASP 119 33.026 36.324 8.976 1.00 41.07 A ATOM 1083 CB ASP 119 31.858 35.423 8.611 1.00 39.39 A ATOM 1084 CG ASP 119 31.783 35.145 7.139 1.00 39.80 A ATOM 1085 OD1 ASP 119 30.943 34.318 6.745 1.00 42.66 A ATOM 1086 OD2 ASP 119 32.545 35.754 6.361 1.00 40.36 A ATOM 1087 C ASP 119 32.875 36.845 10.408 1.00 42.19 A ATOM 1088 O ASP 119 32.472 37.995 10.620 1.00 43.47 A ATOM 1089 N LEU 120 33.216 36.008 11.383 1.00 42.63 A ATOM 1090 H LEU 120 33.516 35.114 11.121 0.00 0.00 A ATOM 1091 CA LEU 120 33.120 36.377 12.788 1.00 42.88 A ATOM 1092 CB LEU 120 32.993 35.121 13.637 1.00 41.15 A ATOM 1093 CG LEU 120 31.785 34.289 13.225 1.00 39.92 A ATOM 1094 CD1 LEU 120 31.668 33.041 14.067 1.00 40.97 A ATOM 1095 CD2 LEU 120 30.560 35.136 13.365 1.00 39.73 A ATOM 1096 C LEU 120 34.324 37.201 13.237 1.00 45.85 A ATOM 1097 O LEU 120 34.260 37.928 14.231 1.00 47.14 A ATOM 1098 N GLY 121 35.421 37.084 12.500 1.00 47.34 A ATOM 1099 H GLY 121 35.436 36.498 11.719 0.00 0.00 A ATOM 1100 CA GLY 121 36.621 37.827 12.829 1.00 49.33 A ATOM 1101 C GLY 121 37.319 37.290 14.058 1.00 50.68 A ATOM 1102 O GLY 121 37.770 38.058 14.909 1.00 53.99 A ATOM 1103 N CYS 122 37.417 35.971 14.149 1.00 50.76 A ATOM 1104 H CYS 122 37.094 35.415 13.410 0.00 0.00 A ATOM 1105 CA CYS 122 38.065 35.319 15.280 1.00 51.22 A ATOM 1106 CB CYS 122 37.057 34.473 16.035 1.00 52.74 A ATOM 1107 SG CYS 122 36.242 33.287 14.965 1.00 53.81 A ATOM 1108 C CYS 122 39.125 34.419 14.707 1.00 50.42 A ATOM 1109 O CYS 122 39.486 34.559 13.545 1.00 49.50 A ATOM 1110 N HIS 123 39.643 33.507 15.516 1.00 51.98 A ATOM 1111 H HIS 123 39.294 33.376 16.435 0.00 0.00 A ATOM 1112 CA HIS 123 40.656 32.591 15.020 1.00 56.96 A ATOM 1113 CB HIS 123 41.771 32.355 16.048 1.00 69.26 A ATOM 1114 CG HIS 123 42.182 33.586 16.802 1.00 84.01 A ATOM 1115 CD2 HIS 123 42.592 33.750 18.085 1.00 89.51 A ATOM 1116 ND1 HIS 123 42.165 34.850 16.243 1.00 90.35 A ATOM 1117 HD1 HIS 123 41.947 35.077 15.308 0.00 0.00 A ATOM 1118 CE1 HIS 123 42.541 35.738 17.149 1.00 92.99 A ATOM 1119 NE2 HIS 123 42.805 35.097 18.275 1.00 94.06 A ATOM 1120 HE2 HIS 123 43.069 35.512 19.127 0.00 0.00 A ATOM 1121 C HIS 123 39.906 31.308 14.805 1.00 52.96 A ATOM 1122 O HIS 123 38.875 31.098 15.422 1.00 52.69 A ATOM 1123 N MET 124 40.412 30.455 13.925 1.00 49.89 A ATOM 1124 H MET 124 41.211 30.696 13.413 0.00 0.00 A ATOM 1125 CA MET 124 39.769 29.178 13.662 1.00 47.86 A ATOM 1126 CB MET 124 40.640 28.276 12.781 1.00 49.15 A ATOM 1127 CG MET 124 40.475 28.448 11.283 1.00 52.46 A ATOM 1128 SD MET 124 41.620 27.366 10.393 1.00 58.55 A ATOM 1129 CE MET 124 40.527 26.128 9.732 1.00 58.50 A ATOM 1130 C MET 124 39.547 28.470 14.975 1.00 46.91 A ATOM 1131 O MET 124 38.577 27.744 15.122 1.00 48.89 A ATOM 1132 N ASP 125 40.437 28.694 15.936 1.00 45.88 A ATOM 1133 H ASP 125 41.185 29.301 15.802 0.00 0.00 A ATOM 1134 CA ASP 125 40.335 28.040 17.232 1.00 46.00 A ATOM 1135 CB ASP 125 41.573 28.341 18.081 1.00 55.26 A ATOM 1136 CG ASP 125 41.897 27.223 19.086 1.00 62.69 A ATOM 1137 OD1 ASP 125 43.092 26.858 19.200 1.00 66.81 A ATOM 1138 OD2 ASP 125 40.980 26.700 19.771 1.00 67.20 A ATOM 1139 C ASP 125 39.066 28.425 17.983 1.00 42.67 A ATOM 1140 O ASP 125 38.779 27.895 19.041 1.00 40.92 A ATOM 1141 N ASP 126 38.296 29.346 17.440 1.00 41.20 A ATOM 1142 H ASP 126 38.536 29.812 16.635 0.00 0.00 A ATOM 1143 CA ASP 126 37.063 29.725 18.090 1.00 40.27 A ATOM 1144 CB ASP 126 37.004 31.229 18.281 1.00 43.61 A ATOM 1145 CG ASP 126 38.161 31.746 19.094 1.00 47.71 A ATOM 1146 OD1 ASP 126 38.666 32.845 18.767 1.00 52.25 A ATOM 1147 OD2 ASP 126 38.594 31.036 20.033 1.00 49.57 A ATOM 1148 C ASP 126 35.894 29.247 17.265 1.00 38.35 A ATOM 1149 O ASP 126 34.742 29.459 17.621 1.00 42.60 A ATOM 1150 N VAL 127 36.182 28.577 16.165 1.00 34.02 A ATOM 1151 H VAL 127 37.105 28.423 15.929 0.00 0.00 A ATOM 1152 CA VAL 127 35.136 28.069 15.312 1.00 32.29 A ATOM 1153 CB VAL 127 35.158 28.760 13.954 1.00 31.30 A ATOM 1154 CG1 VAL 127 34.239 28.051 12.991 1.00 31.01 A ATOM 1155 CG2 VAL 127 34.722 30.192 14.108 1.00 33.28 A ATOM 1156 C VAL 127 35.353 26.592 15.102 1.00 33.23 A ATOM 1157 O VAL 127 36.385 26.190 14.556 1.00 34.57 A ATOM 1158 N ASN 128 34.406 25.777 15.556 1.00 32.68 A ATOM 1159 H ASN 128 33.621 26.124 16.039 0.00 0.00 A ATOM 1160 CA ASN 128 34.504 24.329 15.370 1.00 32.63 A ATOM 1161 CB ASN 128 34.710 23.610 16.699 1.00 34.36 A ATOM 1162 CG ASN 128 34.891 22.120 16.519 1.00 35.95 A ATOM 1163 OD1 ASN 128 35.663 21.678 15.669 1.00 37.95 A ATOM 1164 ND2 ASN 128 34.165 21.336 17.300 1.00 36.62 A ATOM 1165 HD21 ASN 128 33.548 21.783 17.926 0.00 0.00 A ATOM 1166 HD22 ASN 128 34.268 20.365 17.213 0.00 0.00 A ATOM 1167 C ASN 128 33.264 23.771 14.678 1.00 30.10 A ATOM 1168 O ASN 128 32.140 24.114 15.038 1.00 33.07 A ATOM 1169 N VAL 129 33.467 22.947 13.661 1.00 25.50 A ATOM 1170 H VAL 129 34.372 22.654 13.423 0.00 0.00 A ATOM 1171 CA VAL 129 32.357 22.352 12.937 1.00 23.81 A ATOM 1172 CB VAL 129 32.326 22.841 11.501 1.00 21.59 A ATOM 1173 CG1 VAL 129 31.347 22.038 10.681 1.00 22.11 A ATOM 1174 CG2 VAL 129 31.942 24.278 11.476 1.00 22.98 A ATOM 1175 C VAL 129 32.643 20.866 12.967 1.00 25.99 A ATOM 1176 O VAL 129 33.803 20.481 13.080 1.00 30.68 A ATOM 1177 N LYS 130 31.605 20.036 12.939 1.00 25.04 A ATOM 1178 H LYS 130 30.695 20.407 12.893 0.00 0.00 A ATOM 1179 CA LYS 130 31.760 18.575 12.970 1.00 25.19 A ATOM 1180 CB LYS 130 31.748 18.045 14.412 1.00 23.24 A ATOM 1181 CG LYS 130 30.415 18.264 15.129 1.00 24.63 A ATOM 1182 CD LYS 130 30.367 17.568 16.484 1.00 26.28 A ATOM 1183 CE LYS 130 31.075 18.354 17.574 1.00 25.97 A ATOM 1184 NZ LYS 130 30.390 19.643 17.857 1.00 23.43 A ATOM 1185 HZ1 LYS 130 30.873 20.172 18.622 0.00 0.00 A ATOM 1186 HZ2 LYS 130 29.423 19.518 18.182 0.00 0.00 A ATOM 1187 HZ3 LYS 130 30.427 20.348 17.088 0.00 0.00 A ATOM 1188 C LYS 130 30.556 18.025 12.236 1.00 26.51 A ATOM 1189 O LYS 130 29.576 18.748 12.035 1.00 30.48 A ATOM 1190 N ALA 131 30.571 16.749 11.885 1.00 24.63 A ATOM 1191 H ALA 131 31.300 16.131 12.143 0.00 0.00 A ATOM 1192 CA ALA 131 29.429 16.222 11.166 1.00 24.18 A ATOM 1193 CB ALA 131 29.714 16.202 9.689 1.00 24.48 A ATOM 1194 C ALA 131 29.012 14.851 11.634 1.00 25.49 A ATOM 1195 O ALA 131 29.799 14.123 12.237 1.00 29.99 A ATOM 1196 N THR 132 27.766 14.500 11.349 1.00 23.95 A ATOM 1197 H THR 132 27.159 15.100 10.875 0.00 0.00 A ATOM 1198 CA THR 132 27.267 13.206 11.725 1.00 24.93 A ATOM 1199 CB THR 132 26.958 13.140 13.194 1.00 23.27 A ATOM 1200 OG1 THR 132 26.730 11.767 13.548 1.00 28.28 A ATOM 1201 HG1 THR 132 26.613 11.665 14.509 0.00 0.00 A ATOM 1202 CG2 THR 132 25.708 13.957 13.491 1.00 19.02 A ATOM 1203 C THR 132 26.000 12.858 10.981 1.00 26.68 A ATOM 1204 O THR 132 25.205 13.740 10.643 1.00 24.17 A ATOM 1205 N THR 133 25.805 11.558 10.771 1.00 28.97 A ATOM 1206 H THR 133 26.450 10.936 11.160 0.00 0.00 A ATOM 1207 CA THR 133 24.618 11.050 10.089 1.00 31.70 A ATOM 1208 CB THR 133 24.931 9.858 9.150 1.00 34.98 A ATOM 1209 OG1 THR 133 25.255 8.700 9.929 1.00 35.91 A ATOM 1210 HG1 THR 133 25.894 8.897 10.623 0.00 0.00 A ATOM 1211 CG2 THR 133 26.077 10.177 8.206 1.00 37.36 A ATOM 1212 C THR 133 23.707 10.503 11.159 1.00 29.57 A ATOM 1213 O THR 133 24.138 10.301 12.289 1.00 30.04 A ATOM 1214 N THR 134 22.475 10.193 10.782 1.00 29.56 A ATOM 1215 H THR 134 22.148 10.375 9.883 0.00 0.00 A ATOM 1216 CA THR 134 21.522 9.629 11.725 1.00 32.39 A ATOM 1217 CB THR 134 20.217 10.345 11.615 1.00 29.77 A ATOM 1218 OG1 THR 134 19.933 10.580 10.227 1.00 29.67 A ATOM 1219 HG1 THR 134 18.966 10.650 10.151 0.00 0.00 A ATOM 1220 CG2 THR 134 20.316 11.651 12.338 1.00 28.93 A ATOM 1221 C THR 134 21.314 8.132 11.487 1.00 35.34 A ATOM 1222 O THR 134 20.278 7.568 11.846 1.00 35.23 A ATOM 1223 N GLU 135 22.316 7.501 10.878 1.00 37.89 A ATOM 1224 H GLU 135 23.146 7.984 10.687 0.00 0.00 A ATOM 1225 CA GLU 135 22.301 6.075 10.565 1.00 38.90 A ATOM 1226 CB GLU 135 22.469 5.259 11.829 1.00 43.37 A ATOM 1227 CG GLU 135 23.687 5.681 12.603 1.00 53.29 A ATOM 1228 CD GLU 135 24.484 4.510 13.118 1.00 60.17 A ATOM 1229 OE1 GLU 135 23.871 3.550 13.675 1.00 63.99 A ATOM 1230 OE2 GLU 135 25.731 4.559 12.968 1.00 63.92 A ATOM 1231 C GLU 135 21.082 5.622 9.786 1.00 37.13 A ATOM 1232 O GLU 135 20.268 4.840 10.265 1.00 36.24 A ATOM 1233 N LYS 136 20.956 6.159 8.581 1.00 37.21 A ATOM 1234 H LYS 136 21.649 6.755 8.246 0.00 0.00 A ATOM 1235 CA LYS 136 19.851 5.840 7.701 1.00 38.19 A ATOM 1236 CB LYS 136 20.004 4.417 7.195 1.00 43.97 A ATOM 1237 CG LYS 136 21.117 4.246 6.170 1.00 50.84 A ATOM 1238 CD LYS 136 20.708 4.809 4.812 1.00 57.62 A ATOM 1239 CE LYS 136 21.616 4.287 3.690 1.00 64.46 A ATOM 1240 NZ LYS 136 21.179 4.747 2.325 1.00 68.05 A ATOM 1241 HZ1 LYS 136 21.828 4.373 1.606 0.00 0.00 A ATOM 1242 HZ2 LYS 136 21.209 5.788 2.325 0.00 0.00 A ATOM 1243 HZ3 LYS 136 20.204 4.434 2.146 0.00 0.00 A ATOM 1244 C LYS 136 18.455 6.066 8.287 1.00 36.34 A ATOM 1245 O LYS 136 17.459 5.902 7.590 1.00 36.76 A ATOM 1246 N LEU 137 18.389 6.471 9.549 1.00 34.04 A ATOM 1247 H LEU 137 19.168 6.626 10.108 0.00 0.00 A ATOM 1248 CA LEU 137 17.130 6.749 10.220 1.00 32.46 A ATOM 1249 CB LEU 137 17.298 6.536 11.725 1.00 29.77 A ATOM 1250 CG LEU 137 17.472 5.118 12.218 1.00 26.07 A ATOM 1251 CD1 LEU 137 17.837 5.087 13.671 1.00 25.48 A ATOM 1252 CD2 LEU 137 16.172 4.435 11.998 1.00 29.83 A ATOM 1253 C LEU 137 16.733 8.211 9.977 1.00 33.45 A ATOM 1254 O LEU 137 17.601 9.091 9.829 1.00 33.81 A ATOM 1255 N GLY 138 15.429 8.477 9.945 1.00 31.58 A ATOM 1256 H GLY 138 14.825 7.716 10.041 0.00 0.00 A ATOM 1257 CA GLY 138 14.959 9.848 9.760 1.00 32.69 A ATOM 1258 C GLY 138 15.041 10.489 8.379 1.00 32.55 A ATOM 1259 O GLY 138 15.660 9.947 7.470 1.00 34.54 A ATOM 1260 N PHE 139 14.427 11.661 8.217 1.00 30.47 A ATOM 1261 H PHE 139 14.001 12.101 8.980 0.00 0.00 A ATOM 1262 CA PHE 139 14.439 12.321 6.922 1.00 28.24 A ATOM 1263 CB PHE 139 13.625 13.611 6.937 1.00 29.92 A ATOM 1264 CG PHE 139 14.272 14.750 7.671 1.00 30.30 A ATOM 1265 CD1 PHE 139 15.145 15.610 7.015 1.00 32.38 A ATOM 1266 CD2 PHE 139 13.930 15.029 8.981 1.00 27.03 A ATOM 1267 CE1 PHE 139 15.657 16.738 7.660 1.00 32.69 A ATOM 1268 CE2 PHE 139 14.440 16.157 9.632 1.00 27.75 A ATOM 1269 CZ PHE 139 15.299 17.011 8.972 1.00 28.69 A ATOM 1270 C PHE 139 15.864 12.578 6.538 1.00 26.96 A ATOM 1271 O PHE 139 16.224 12.535 5.373 1.00 27.75 A ATOM 1272 N THR 140 16.686 12.843 7.533 1.00 26.50 A ATOM 1273 H THR 140 16.397 12.902 8.462 0.00 0.00 A ATOM 1274 CA THR 140 18.079 13.053 7.255 1.00 27.88 A ATOM 1275 CB THR 140 18.824 13.538 8.485 1.00 25.49 A ATOM 1276 OG1 THR 140 18.526 12.673 9.589 1.00 27.21 A ATOM 1277 HG1 THR 140 19.089 12.959 10.318 0.00 0.00 A ATOM 1278 CG2 THR 140 18.407 14.945 8.802 1.00 21.70 A ATOM 1279 C THR 140 18.636 11.709 6.790 1.00 29.66 A ATOM 1280 O THR 140 19.245 11.631 5.724 1.00 31.62 A ATOM 1281 N GLY 141 18.364 10.647 7.547 1.00 29.52 A ATOM 1282 H GLY 141 17.842 10.740 8.369 0.00 0.00 A ATOM 1283 CA GLY 141 18.859 9.325 7.183 1.00 29.39 A ATOM 1284 C GLY 141 18.306 8.789 5.875 1.00 29.19 A ATOM 1285 O GLY 141 18.944 8.005 5.169 1.00 29.87 A ATOM 1286 N ARG 142 17.122 9.250 5.526 1.00 28.91 A ATOM 1287 H ARG 142 16.716 9.949 6.050 0.00 0.00 A ATOM 1288 CA ARG 142 16.502 8.811 4.310 1.00 31.05 A ATOM 1289 CB ARG 142 14.991 8.924 4.409 1.00 32.49 A ATOM 1290 CG ARG 142 14.393 7.833 5.241 1.00 40.09 A ATOM 1291 CD ARG 142 12.953 7.628 4.872 1.00 45.98 A ATOM 1292 NE ARG 142 12.243 8.877 5.024 1.00 48.56 A ATOM 1293 HE ARG 142 11.952 9.317 4.186 0.00 0.00 A ATOM 1294 CZ ARG 142 12.001 9.435 6.197 1.00 51.06 A ATOM 1295 NH1 ARG 142 11.359 10.587 6.251 1.00 55.42 A ATOM 1296 HH11 ARG 142 11.104 11.030 5.363 0.00 0.00 A ATOM 1297 HH12 ARG 142 11.148 11.108 7.060 0.00 0.00 A ATOM 1298 NH2 ARG 142 12.385 8.828 7.313 1.00 53.05 A ATOM 1299 HH21 ARG 142 12.860 7.946 7.240 0.00 0.00 A ATOM 1300 HH22 ARG 142 12.222 9.209 8.214 0.00 0.00 A ATOM 1301 C ARG 142 17.010 9.627 3.157 1.00 31.23 A ATOM 1302 O ARG 142 16.739 9.319 2.008 1.00 35.42 A ATOM 1303 N GLY 143 17.731 10.689 3.456 1.00 31.07 A ATOM 1304 H GLY 143 17.921 10.928 4.385 0.00 0.00 A ATOM 1305 CA GLY 143 18.258 11.510 2.387 1.00 31.85 A ATOM 1306 C GLY 143 17.245 12.524 1.926 1.00 30.82 A ATOM 1307 O GLY 143 17.383 13.108 0.843 1.00 32.95 A ATOM 1308 N GLU 144 16.235 12.742 2.755 1.00 29.61 A ATOM 1309 H GLU 144 16.167 12.216 3.569 0.00 0.00 A ATOM 1310 CA GLU 144 15.197 13.699 2.447 1.00 30.32 A ATOM 1311 CB GLU 144 13.966 13.440 3.296 1.00 30.40 A ATOM 1312 CG GLU 144 13.501 12.007 3.201 1.00 37.30 A ATOM 1313 CD GLU 144 12.065 11.812 3.617 1.00 42.14 A ATOM 1314 OE1 GLU 144 11.448 10.832 3.141 1.00 43.64 A ATOM 1315 OE2 GLU 144 11.554 12.606 4.447 1.00 47.15 A ATOM 1316 C GLU 144 15.688 15.116 2.641 1.00 31.47 A ATOM 1317 O GLU 144 15.199 16.019 1.966 1.00 34.37 A ATOM 1318 N GLY 145 16.668 15.315 3.523 1.00 30.95 A ATOM 1319 H GLY 145 17.047 14.570 4.037 0.00 0.00 A ATOM 1320 CA GLY 145 17.190 16.655 3.756 1.00 31.38 A ATOM 1321 C GLY 145 18.351 16.689 4.732 1.00 32.95 A ATOM 1322 O GLY 145 18.794 15.629 5.177 1.00 36.40 A ATOM 1323 N ILE 146 18.869 17.883 5.037 1.00 31.22 A ATOM 1324 H ILE 146 18.475 18.692 4.642 0.00 0.00 A ATOM 1325 CA ILE 146 19.985 18.033 5.978 1.00 29.95 A ATOM 1326 CB ILE 146 21.189 18.819 5.403 1.00 28.34 A ATOM 1327 CG2 ILE 146 22.278 18.899 6.427 1.00 29.68 A ATOM 1328 CG1 ILE 146 21.822 18.129 4.214 1.00 28.92 A ATOM 1329 CD1 ILE 146 23.089 18.839 3.773 1.00 29.05 A ATOM 1330 C ILE 146 19.493 18.888 7.123 1.00 30.40 A ATOM 1331 O ILE 146 18.724 19.826 6.907 1.00 35.89 A ATOM 1332 N ALA 147 19.970 18.595 8.325 1.00 27.69 A ATOM 1333 H ALA 147 20.623 17.869 8.434 0.00 0.00 A ATOM 1334 CA ALA 147 19.612 19.347 9.518 1.00 24.71 A ATOM 1335 CB ALA 147 18.932 18.441 10.526 1.00 23.96 A ATOM 1336 C ALA 147 20.937 19.808 10.065 1.00 23.88 A ATOM 1337 O ALA 147 21.981 19.293 9.666 1.00 26.33 A ATOM 1338 N CYS 148 20.924 20.771 10.969 1.00 22.21 A ATOM 1339 H CYS 148 20.084 21.200 11.241 0.00 0.00 A ATOM 1340 CA CYS 148 22.169 21.236 11.549 1.00 22.25 A ATOM 1341 CB CYS 148 22.931 22.130 10.590 1.00 24.28 A ATOM 1342 SG CYS 148 24.396 22.835 11.338 1.00 32.06 A ATOM 1343 C CYS 148 21.893 22.008 12.787 1.00 21.20 A ATOM 1344 O CYS 148 20.986 22.834 12.810 1.00 24.56 A ATOM 1345 N GLU 149 22.649 21.713 13.830 1.00 20.27 A ATOM 1346 H GLU 149 23.365 21.051 13.746 0.00 0.00 A ATOM 1347 CA GLU 149 22.502 22.394 15.102 1.00 20.76 A ATOM 1348 CB GLU 149 22.368 21.404 16.240 1.00 18.39 A ATOM 1349 CG GLU 149 21.017 20.824 16.426 1.00 21.97 A ATOM 1350 CD GLU 149 20.883 20.257 17.816 1.00 26.71 A ATOM 1351 OE1 GLU 149 20.787 21.054 18.769 1.00 23.86 A ATOM 1352 OE2 GLU 149 20.965 19.023 17.966 1.00 30.52 A ATOM 1353 C GLU 149 23.778 23.157 15.321 1.00 21.72 A ATOM 1354 O GLU 149 24.803 22.848 14.693 1.00 22.13 A ATOM 1355 N ALA 150 23.735 24.112 16.246 1.00 21.15 A ATOM 1356 H ALA 150 22.894 24.290 16.720 0.00 0.00 A ATOM 1357 CA ALA 150 24.912 24.909 16.576 1.00 21.48 A ATOM 1358 CB ALA 150 25.160 25.945 15.509 1.00 19.12 A ATOM 1359 C ALA 150 24.722 25.592 17.914 1.00 23.40 A ATOM 1360 O ALA 150 23.590 25.917 18.298 1.00 25.67 A ATOM 1361 N VAL 151 25.807 25.747 18.657 1.00 21.38 A ATOM 1362 H VAL 151 26.684 25.455 18.345 0.00 0.00 A ATOM 1363 CA VAL 151 25.721 26.432 19.927 1.00 22.10 A ATOM 1364 CB VAL 151 25.968 25.521 21.092 1.00 19.42 A ATOM 1365 CG1 VAL 151 24.845 24.528 21.192 1.00 18.73 A ATOM 1366 CG2 VAL 151 27.287 24.841 20.929 1.00 19.26 A ATOM 1367 C VAL 151 26.799 27.460 19.861 1.00 24.84 A ATOM 1368 O VAL 151 27.735 27.310 19.075 1.00 25.21 A ATOM 1369 N ALA 152 26.677 28.494 20.685 1.00 27.99 A ATOM 1370 H ALA 152 25.913 28.538 21.302 0.00 0.00 A ATOM 1371 CA ALA 152 27.641 29.588 20.704 1.00 29.75 A ATOM 1372 CB ALA 152 27.276 30.612 19.653 1.00 30.42 A ATOM 1373 C ALA 152 27.745 30.273 22.059 1.00 31.98 A ATOM 1374 O ALA 152 26.775 30.348 22.827 1.00 34.03 A ATOM 1375 N LEU 153 28.915 30.836 22.314 1.00 31.23 A ATOM 1376 H LEU 153 29.615 30.813 21.635 0.00 0.00 A ATOM 1377 CA LEU 153 29.165 31.514 23.558 1.00 30.39 A ATOM 1378 CB LEU 153 30.259 30.770 24.297 1.00 32.28 A ATOM 1379 CG LEU 153 30.229 30.871 25.816 1.00 37.59 A ATOM 1380 CD1 LEU 153 31.222 29.890 26.445 1.00 39.50 A ATOM 1381 CD2 LEU 153 30.561 32.289 26.215 1.00 41.56 A ATOM 1382 C LEU 153 29.624 32.912 23.206 1.00 30.50 A ATOM 1383 O LEU 153 30.523 33.064 22.390 1.00 32.26 A ATOM 1384 N LEU 154 28.965 33.925 23.761 1.00 30.97 A ATOM 1385 H LEU 154 28.232 33.725 24.371 0.00 0.00 A ATOM 1386 CA LEU 154 29.325 35.325 23.520 1.00 31.10 A ATOM 1387 CB LEU 154 28.121 36.152 23.080 1.00 26.44 A ATOM 1388 CG LEU 154 27.448 35.907 21.745 1.00 21.46 A ATOM 1389 CD1 LEU 154 26.310 36.915 21.578 1.00 17.33 A ATOM 1390 CD2 LEU 154 28.481 36.035 20.651 1.00 20.27 A ATOM 1391 C LEU 154 29.834 35.912 24.825 1.00 34.52 A ATOM 1392 O LEU 154 29.581 35.364 25.906 1.00 34.84 A ATOM 1393 N ILE 155 30.485 37.068 24.735 1.00 37.91 A ATOM 1394 H ILE 155 30.625 37.486 23.863 0.00 0.00 A ATOM 1395 CA ILE 155 31.032 37.719 25.914 1.00 39.90 A ATOM 1396 CB ILE 155 32.544 37.672 25.886 1.00 39.83 A ATOM 1397 CG2 ILE 155 33.082 38.193 27.171 1.00 42.99 A ATOM 1398 CG1 ILE 155 33.019 36.239 25.726 1.00 40.34 A ATOM 1399 CD1 ILE 155 34.496 36.134 25.604 1.00 43.31 A ATOM 1400 C ILE 155 30.601 39.175 26.013 1.00 42.74 A ATOM 1401 O ILE 155 30.715 39.923 25.044 1.00 47.71 A ATOM 1402 C1 SUB 669 15.340 31.891 7.391 1.00 74.93 A ATOM 1403 N1 SUB 669 8.304 30.677 12.872 1.00 38.48 A ATOM 1404 C3 SUB 669 7.128 30.659 13.518 1.00 39.06 A ATOM 1405 N3 SUB 669 6.539 29.463 13.742 1.00 37.65 A ATOM 1406 C4 SUB 669 7.089 28.308 13.346 1.00 35.64 A ATOM 1407 C5 SUB 669 8.373 28.334 12.649 1.00 35.87 A ATOM 1408 C6 SUB 669 8.915 29.536 12.448 1.00 36.88 A ATOM 1409 O8 SUB 669 6.588 31.683 13.897 1.00 41.17 A ATOM 1410 N4 SUB 669 6.443 27.184 13.602 1.00 35.03 A ATOM 1411 C1′ SUB 669 8.973 31.938 12.581 1.00 41.48 A ATOM 1412 C2′ SUB 669 10.391 32.059 13.119 1.00 45.38 A ATOM 1413 O2′ SUB 669 10.443 33.210 13.960 1.00 50.90 A ATOM 1414 C3′ SUB 669 11.289 32.225 11.915 1.00 46.79 A ATOM 1415 C4′ SUB 669 10.327 32.395 10.726 1.00 47.46 A ATOM 1416 O4′ SUB 669 9.031 32.027 11.175 1.00 42.46 A ATOM 1417 O3′ SUB 669 12.094 33.392 12.014 1.00 50.66 A ATOM 1418 C5′ SUB 669 10.776 31.528 9.522 1.00 54.42 A ATOM 1419 O5′ SUB 669 11.261 30.192 9.833 1.00 64.66 A ATOM 1420 PA SUB 669 11.798 29.171 8.682 1.00 72.84 A ATOM 1421 O1A SUB 669 10.953 27.812 8.619 1.00 72.89 A ATOM 1422 O2A SUB 669 11.692 29.875 7.234 1.00 74.36 A ATOM 1423 O3A SUB 669 13.350 28.818 8.921 1.00 76.33 A ATOM 1424 PB SUB 669 14.302 30.124 9.081 1.00 79.15 A ATOM 1425 O1B SUB 669 13.878 30.945 10.405 1.00 77.17 A ATOM 1426 O2B SUB 669 14.213 31.139 7.845 1.00 75.99 A ATOM 1427 O3B SUB 669 15.818 29.616 9.281 1.00 79.82 A ATOM 1428 C27 SUB 669 14.904 32.785 6.218 1.00 72.53 A ATOM 1429 C28 SUB 669 16.044 33.087 5.203 1.00 72.40 A ATOM 1430 C29 SUB 669 15.466 34.005 4.075 1.00 70.17 A ATOM 1431 O30 SUB 669 16.494 34.337 3.123 1.00 69.39 A ATOM 1432 O31 SUB 669 16.556 31.819 4.642 1.00 71.20 A ATOM 1433 C32 SUB 669 17.260 33.799 5.852 1.00 69.44 A ATOM 1434 O33 SUB 669 14.421 34.031 6.748 1.00 74.76 A ATOM 1435 P34 SUB 669 15.861 30.548 3.847 1.00 70.95 A ATOM 1436 O35 SUB 669 15.223 30.977 2.582 1.00 69.40 A ATOM 1437 O36 SUB 669 16.923 29.547 3.505 1.00 69.83 A ATOM 1438 O37 SUB 669 14.831 29.854 4.713 1.00 69.79 A END 

1. A crystal which comprises the protein 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase with or without zinc.
 2. The crystal according to claim 1, characterized by the cubic space group I 2(1)3 and a unit cell with a=144.5±2 Å.
 3. The crystal according to claim 1, which effectively diffracts x-rays for the determination of the atomic coordinates of the protein to a resolution better than 5 Å.
 4. The crystal according to claim 1, which effectively diffracts x-rays for the determination of the atomic coordinates of the protein to a resolution better than 3.5 Å.
 5. The crystal according to claim 1, comprising an organic compound selected from the group consisting of 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine, cytidine monophosphate, cytidine diphosphate, 2C-methyl-D-erythritol 2,4-cyclodiphosphate and a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate.
 6. A method of growing a crystal comprising the protein 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase and zinc by vapor diffusion using a reservoir solution containing 0.1 M HEPES pH 7.5 and 2 M ammonium formate.
 7. Use of a crystal according to claim 1 for the determination of the three dimensional structure of the protein 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase or the three-dimensional structure of said synthase in complex with a compound selected from the group of 4-diphosphocytidyl-2C-methyl-D-erythritol, 4 diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine, cytidine monophosphate, cytidine diphosphate, 2C-methyl-D-erythritol 2,4-cyclodiphosphate and a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate; with or without zinc.
 8. A data storage device having stored thereon atomic coordinates of the three-dimensional structure of the protein 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase or of the three-dimensional structure of said protein in complex with a compound selected from the group of 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine, cytidine monophosphate, cytidine diphosphate, 2C methyl-D-erythritol 2,4-cyclodiphosphate or a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate; with or without zinc.
 9. A method of using 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase and atomic coordinates of the three-dimensional structure of said synthase or of a complex of said synthase with a compound selected from the following group: 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine, cytidine monophosphate, cytidinediphosphate, 2C-methyl-D-erythritol 2,4-cyclodiphosphate or a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate, with or without zinc, derived from a crystal structure determination in an inhibitor-screening assay, comprising: (a) selecting a potential inhibitor by performing rational drug design using said atomic coordinates in conjunction with computer modeling; (b) contacting the potential inhibitor with said synthase with or without zinc; and (c) detecting binding of the potential inhibitor to said synthase or detecting inhibition of enzymatic activity of said synthase by the potential inhibitor.
 10. The method according to claim 9, wherein binding is detected by soaking the crystal with the potential inhibitor or by growing the crystal in the presence of the potential inhibitor and determining the three-dimensional structure of the complex comprising the synthase and the potential inhibitor with or without zinc.
 11. A method of identifying a potential inhibitor of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase by determining binding interactions between the potential inhibitor and a set of binding interaction sites in a binding cavity of said synthase complexed with a compound selected from the group consisting of 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine, cytidine monophosphate, cytidine diphosphate, 2C-methyl-D-erythritol 2,4-cyclodiphosphate or a combination of cytidine monophosphate and 2C-methyl-D erythritol 2,4-cyclodiphosphate, with or without zinc, comprising. (a) generating the binding cavity on a computer screen; (b) generating potential inhibitors with their spatial structure on the computer screen; and (c) selecting potential inhibitors that can bind to at least 3 amino acid residues without steric interference.
 12. A computer-assisted method for identifying potential inhibitors of the protein 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase using a programmed computer comprising a processor, a data storage system, a data input device, and a data output device, comprising the following steps: (a) inputting into the programmed computer through said input device data comprising: atomic coordinates of a subset of the atoms of a complex of said protein with a compound selected from the following group:4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine, cytidine monophosphate, cytidine diphosphate, 2C-methyl-D-erythritol 2,4-cyclodiphosphate or a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate, with or without zinc, thereby generating a criteria data set; (b) comparing, using said processor, the criteria data set to a computer data base of low-molecular weight organic chemical structures stored in the data storage system; and (c) selecting from said data base, using computer methods, a chemical structure having a portion that is structurally complementary to the criteria data set pertaining to the protein and/or structurally similar to the criteria data set pertaining to a compound of said group and being free of steric interference with the protein.
 13. A computer-assisted method for identifying potential inhibitors of the protein 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase using a programmed computer comprising a processor, a data storage system, a data input device, and a data output device, comprising the following steps: (a) inputting into the programmed computer through said input device data comprising: atomic coordinates of a subset of the atoms of a complex of said protein with a compound selected from the following group: 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine, cytidine monophosphate, cytidine diphosphate,2C-methyl-D-erythritol-2,4-cyclodiphosphate or a combination of cytidine monophosphate and 2C-methyl-D erythritol 2,4-cyclodiphosphate with or without zinc, thereby generating a criteria data set; and (b) constructing, using computer methods, a model of a chemical structure having a portion that is structurally complementary to the criteria data set pertaining to the protein and/or structurally similar to the criteria data set pertaining to a compound of said group and being free of steric interference with the protein.
 14. A method of identifying a candidate inhibitor capable of binding to and inhibiting the enzymatic activity of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, said method comprising the following steps: (a) introducing into a computer information derived from atomic coordinates defining a conformation of the active site of said synthase or a complex of said synthase with a compound selected from the following group: 4-diphosphocytidyl-2C-methyl-D-erythritol, 4-diphosphocytidyl-2C-methyl-D-erythritol 2-phosphate, cytidine, cytidine monophosphate, cytidine diphosphate, 2C-methyl-D-erythritol or a combination of cytidine monophosphate and 2C-methyl-D-erythritol 2,4-cyclodiphosphate; with or without zinc, based on three-dimensional structure determination, whereby said program utilizes or displays on the computer screen the structures of said conformation; (b) generating a three-dimensional representation of at least one of the three pockets of the active site of said synthase and/or a compound of said group by said computer program on a computer screen; (c) superimposing a model of a candidate inhibitor on the representation of at least one pocket of the active site and/or a compound of said group; (d) assessing the possibility of bonding and the absence of steric interference of the candidate inhibitor with the active site of the protein; and (e) incorporating said candidate compound in an activity assay of said synthase; and determining whether said candidate compound inhibits enzymatic activity of said synthase.
 15. The method according to claim 14, wherein information is introduced into the computer derived from atomic coordinates of at least some of the following interactions of the active site: Ala131#; contacting the face of the cytidyl moiety; Ala131#; bonding with its carbonyl oxygen to at least one of the 2′-and 3′-hydroxyl groups of the cytidyl moiety; Asp56 making a hydrogen bond with its carboxyl group to at least one of the 2′-and 3′ hydroxyl groups of the cytidyl moiety; Gly58 making van der Waals contact with its Cα to at least one of the 2′-and 3′ hydroxyl groups of the cytidyl moiety; peptide group between Lys104#; andMet105#; hydrogen bonding to N3 of the cytidyl moiety; Thr133#; supporting the cytidyl moiety and hydrogen bonding with its γ-O or its backbone NH to the α-phosphate; Lys104#; contacting with its side chain the cytidyl moiety; Leu106#; contacting with its side chain the cytidyl moiety; Leu106#; hydrogen bonding with its NH to the carbonyl oxygen of the cytidyl moiety; Asp63 binding to the β-phosphate of cytidine diphosphate; His34 hydrogen bonding with its backbone NH group to at least one oxygen atom of the P2 phosphate group of 2C-methyl-D-erythritol 2,4-cyclodiphosphate; Ser35 hydrogen bonding with its backbone NH group to one oxygen atom of the P2 phosphate group; Ser35 hydrogen bonding with its γ-OH to one of the oxygen atoms of the P2 phosphate group; Leu76 making a van der Waals contact with its δ-C to the 2C-methyl group; Ile57 making a van der Waals contact with δ-C to the 2-methyl group; lle57 making a van der Waals contact with γ-C to the 2-methyl group; Phe61 hydrogen bonding with its backbone carbonyl oxygen to the 1-hydroxyl group; Phe61 hydrogen bonding with its backbone carbonyl oxygen to the 3-hydroxyl group; Ile57 hydrogen bonding with its backbone carbonyl oxygen to the 3-hydroxyl group; Ile57 making van der Waals contact with its γ-C to the carbon at the 4-position; Pro103#; hydrogen bonding with its backbone carbonyl oxygen to the amino group of the cytidyl moiety; Ala100#; hydrogen bonding with its backbone carbonyl oxygen to the amino group of the cytidyl moiety; and Ala100#; supporting with its backbone carbonyl oxygen the C5 position of the cytidyl moiety, wherein amino acids not denoted by #; belonging to one subunit and those denoted by #; belonging to another subunit.
 16. The method according to claim 9, wherein the atomic coordinates are determined to a resolution of at least 4 Å.
 17. The method according to claim 9, wherein compounds are selected that can bind to at least 5 binding sites of the synthase.
 18. A compound having a chemical structure obtained or obtainable by the method of claim 9, said compound being an inhibitor of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase.
 19. The method according to claim 11, wherein the atomic coordinates are determined to a resolution of at least 4 Å.
 20. The method according to claim 11, wherein compounds are selected that can bind to at least 5 binding sites of the synthase.
 21. A compound having a chemical structure obtained or obtainable by the method of claim 11, said compound being an inhibitor of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase.
 22. The method according to claim 12, wherein the atomic coordinates are determined to a resolution of at least 4 Å.
 23. The method according to claim 12, wherein compounds are selected that can bind to at least 5 binding sites of the synthase.
 24. A compound having a chemical structure obtained or obtainable by the method of claim 12, said compound being an inhibitor of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase.
 25. The method according to claim 13, wherein the atomic coordinates are determined to a resolution of at least 4 Å.
 26. The method according to claim 13, wherein compounds are selected that can bind to at least 5 binding sites of the synthase.
 27. A compound having a chemical structure obtained or obtainable by the method of claim 13, said compound being an inhibitor of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase.
 28. The method according to claim 14, wherein the atomic coordinates are determined to a resolution of at least 4 Å.
 29. The method according to claim 14, wherein compounds are selected that can bind to at least 5 binding sites of the synthase.
 30. A compound having a chemical structure obtained or obtainable by the method of claim 14, said compound being an inhibitor of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase. 